carbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

C146H164F23N13O17 — CID 159656881

IUPACcarbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCC(c4cccc(C(F)(F)F)c4)CC3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(C(=O)O)cc1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CCC(N2CCN(Cc3ccc(F)cc3)CC2)CO1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CC[C@@H](N2CC[C@H](Oc3ccc(F)cc3)C2)CO1.O=C=O
InChIInChI=1S/C33H39F4N3O4.C29H33F4N3O4.C28H32F5N3O2.C28H31F5N2O2.C27H29F5N2O3.CO2/c1-21-19-39(15-16-40(21)26-7-8-29(34)28(18-26)30(41)42)27-9-12-32(44-20-27,24-5-6-24)31(43)38-13-10-22(11-14-38)23-3-2-4-25(17-23)33(35,36)37;1-18-16-35(10-11-36(18)24-6-2-20(3-7-24)26(37)38)25-8-9-28(40-17-25,21-4-5-21)27(39)34-15-19-12-22(29(31,32)33)14-23(30)13-19;29-23-5-1-19(2-6-23)17-35-9-11-36(12-10-35)25-7-8-27(38-18-25,21-3-4-21)26(37)34-16-20-13-22(28(31,32)33)15-24(30)14-20;29-23-5-1-19(2-6-23)20-8-11-35(12-9-20)25-7-10-27(37-17-25,21-3-4-21)26(36)34-16-18-13-22(28(31,32)33)15-24(30)14-18;28-20-3-5-23(6-4-20)37-24-8-10-34(15-24)22-7-9-26(36-16-22,18-1-2-18)25(35)33-14-17-11-19(27(30,31)32)13-21(29)12-17;2-1-3/h2-4,7-8,17-18,21-22,24,27H,5-6,9-16,19-20H2,1H3,(H,41,42);2-3,6-7,12-14,18,21,25H,4-5,8-11,15-17H2,1H3,(H,34,39)(H,37,38);1-2,5-6,13-15,21,25H,3-4,7-12,16-18H2,(H,34,37);1-2,5-6,13-15,20-21,25H,3-4,7-12,16-17H2,(H,34,36);3-6,11-13,18,22,24H,1-2,7-10,14-16H2,(H,33,35);/t21-,27+,32-;18-,25+,28-;25?,27-;25-,27+;22-,24+,26+;/m00011./s1
InChIKeyMSHCWNDNKPIQCI-RKHJHVJKSA-N
MW2809.95 g/mol
LogP25.53
Rot. Bonds33

About carbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

carbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 159656881) has the molecular formula C146H164F23N13O17 and a molecular weight of 2809.95 g/mol. Its IUPAC name is carbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Namecarbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
PubChem CID159656881
Molecular FormulaC146H164F23N13O17
Molecular Weight2809.95 g/mol
Exact Mass2808.20
IUPAC Namecarbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCC(c4cccc(C(F)(F)F)c4)CC3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(C(=O)O)cc1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CCC(N2CCN(Cc3ccc(F)cc3)CC2)CO1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CC[C@@H](N2CC[C@H](Oc3ccc(F)cc3)C2)CO1.O=C=O
InChIInChI=1S/C33H39F4N3O4.C29H33F4N3O4.C28H32F5N3O2.C28H31F5N2O2.C27H29F5N2O3.CO2/c1-21-19-39(15-16-40(21)26-7-8-29(34)28(18-26)30(41)42)27-9-12-32(44-20-27,24-5-6-24)31(43)38-13-10-22(11-14-38)23-3-2-4-25(17-23)33(35,36)37;1-18-16-35(10-11-36(18)24-6-2-20(3-7-24)26(37)38)25-8-9-28(40-17-25,21-4-5-21)27(39)34-15-19-12-22(29(31,32)33)14-23(30)13-19;29-23-5-1-19(2-6-23)17-35-9-11-36(12-10-35)25-7-8-27(38-18-25,21-3-4-21)26(37)34-16-20-13-22(28(31,32)33)15-24(30)14-20;29-23-5-1-19(2-6-23)20-8-11-35(12-9-20)25-7-10-27(37-17-25,21-3-4-21)26(36)34-16-18-13-22(28(31,32)33)15-24(30)14-18;28-20-3-5-23(6-4-20)37-24-8-10-34(15-24)22-7-9-26(36-16-22,18-1-2-18)25(35)33-14-17-11-19(27(30,31)32)13-21(29)12-17;2-1-3/h2-4,7-8,17-18,21-22,24,27H,5-6,9-16,19-20H2,1H3,(H,41,42);2-3,6-7,12-14,18,21,25H,4-5,8-11,15-17H2,1H3,(H,34,39)(H,37,38);1-2,5-6,13-15,21,25H,3-4,7-12,16-18H2,(H,34,37);1-2,5-6,13-15,20-21,25H,3-4,7-12,16-17H2,(H,34,36);3-6,11-13,18,22,24H,1-2,7-10,14-16H2,(H,33,35);/t21-,27+,32-;18-,25+,28-;25?,27-;25-,27+;22-,24+,26+;/m00011./s1
InChIKeyMSHCWNDNKPIQCI-RKHJHVJKSA-N
XLogP25.53
TPSA326.75 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002809.95
LogP ≤ 525.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze carbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[(2S)-4-[(6S)-6-cyclopropyl-6-[[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 124084126
tert-butyl 4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate;4,4-difluoro-1-(4-propan-2-ylphenyl)piperidine;N,N-dimethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide;(2S,6R)-2,6-dimethyl-4-(4-propan-2-ylphenyl)morpholine;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-methyl-4-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine;1-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine;morpholin-4-yl-(4-propan-2-ylphenyl)methanone;4-propan-2-ylbenzoic acid;propan-2-ylcyclopropane;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;4-propan-2-yl-3,6-dihydro-2H-pyran;N-(2-propan-2-ylphenyl)prop-2-enamide;N-(3-propan-2-ylphenyl)prop-2-enamide;4-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyridine;4-propan-2-ylpiperidin-2-one;4-propan-2-yl-1,2,3,6-tetrahydropyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene
CID 157935690
5-[1-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[3-[[[(2S,5R)-2-cyclopropyl-5-[(3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[5-(trifluoromethyl)-1,3-dihydroisoindole-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 158498862
4,4-difluoro-1-(4-propan-2-ylphenyl)piperidine;N,N-dimethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide;(2R,6S)-2,6-dimethyl-4-(4-propan-2-ylphenyl)morpholine;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-methyl-4-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine;1-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine;morpholin-4-yl-(4-propan-2-ylphenyl)methanone;4-propan-2-ylbenzoic acid;propan-2-ylcyclopropane;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;N-(2-propan-2-ylphenyl)prop-2-enamide;N-(3-propan-2-ylphenyl)prop-2-enamide;4-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyridine;4-propan-2-ylpiperidin-2-one;4-propan-2-yl-1,2,3,6-tetrahydropyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene
CID 158595600
(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 158999499
(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methane;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159104432
5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;carbon dioxide;(2S,5R)-2-cyclopropyl-N-[[3-ethoxy-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 159245611
(5R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[3-(4-fluorophenyl)azetidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperazin-1-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-methylbenzoic acid;5-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]oxy-2-fluorobenzoic acid
CID 159410573
(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159599323
5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxooxane-2-carboxamide;methyl 5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate;methyl 2-fluoro-5-[(2S)-2-methylpiperazin-1-yl]benzoate
CID 159660798
5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(6S)-6-cyclopropyl-6-[[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 160261214
(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]oxane-2-carboxamide;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate
CID 160986242

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The IUPAC name of carbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (CID 159656881) is carbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for carbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for carbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCC(c4cccc(C(F)(F)F)c4)CC3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(C(=O)O)cc1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CCC(N2CCN(Cc3ccc(F)cc3)CC2)CO1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CC[C@@H](N2CC[C@H](Oc3ccc(F)cc3)C2)CO1.O=C=O.
What is the InChIKey of carbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The InChIKey is MSHCWNDNKPIQCI-RKHJHVJKSA-N. The full InChI is InChI=1S/C33H39F4N3O4.C29H33F4N3O4.C28H32F5N3O2.C28H31F5N2O2.C27H29F5N2O3.CO2/c1-21-19-39(15-16-40(21)26-7-8-29(34)28(18-26)30(41)42)27-9-12-32(44-20-27,24-5-6-24)31(43)38-13-10-22(11-14-38)23-3-2-4-25(17-23)33(35,36)37;1-18-16-35(10-11-36(18)24-6-2-20(3-7-24)26(37)38)25-8-9-28(40-17-25,21-4-5-21)27(39)34-15-19-12-22(29(31,32)33)14-23(30)13-19;29-23-5-1-19(2-6-23)17-35-9-11-36(12-10-35)25-7-8-27(38-18-25,21-3-4-21)26(37)34-16-20-13-22(28(31,32)33)15-24(30)14-20;29-23-5-1-19(2-6-23)20-8-11-35(12-9-20)25-7-10-27(37-17-25,21-3-4-21)26(36)34-16-18-13-22(28(31,32)33)15-24(30)14-18;28-20-3-5-23(6-4-20)37-24-8-10-34(15-24)22-7-9-26(36-16-22,18-1-2-18)25(35)33-14-17-11-19(27(30,31)32)13-21(29)12-17;2-1-3/h2-4,7-8,17-18,21-22,24,27H,5-6,9-16,19-20H2,1H3,(H,41,42);2-3,6-7,12-14,18,21,25H,4-5,8-11,15-17H2,1H3,(H,34,39)(H,37,38);1-2,5-6,13-15,21,25H,3-4,7-12,16-18H2,(H,34,37);1-2,5-6,13-15,20-21,25H,3-4,7-12,16-17H2,(H,34,36);3-6,11-13,18,22,24H,1-2,7-10,14-16H2,(H,33,35);/t21-,27+,32-;18-,25+,28-;25?,27-;25-,27+;22-,24+,26+;/m00011./s1.
What are the key properties of carbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
carbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid has a molecular weight of 2809.95 g/mol, XLogP of 25.53, 33 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(2S,5R)-2-cyclopropyl-5-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S)-2-cyclopropyl-5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;4-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]benzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 159656881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).