2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane

C124H162F13N13O9 — CID 157395957

IUPAC2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane
SMILESC.C.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CC(F)(F)C(O)c3ccc(F)cc3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3ncccn3)CC2)c1.N#Cc1ccc(CCCC2CCN(C[C@H]3CN(C(CC(F)(F)F)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)cc1.O=C(O)C(CC1CC1)N1C[C@H](CN2CCC(CCCc3cnc(C(F)(F)F)nc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C32H41F3N2O3.C30H38F4N4O2.C30H35F4N3O2.C30H40F2N4O2.2CH4/c1-21-3-2-4-25(15-21)28-20-37(29(31(39)40)16-22-5-6-22)19-26(28)18-36-13-11-23(12-14-36)17-32(34,35)30(38)24-7-9-27(33)10-8-24;31-25-6-2-5-23(14-25)26-19-38(27(28(39)40)13-21-7-8-21)18-24(26)17-37-11-9-20(10-12-37)3-1-4-22-15-35-29(36-16-22)30(32,33)34;31-26-6-2-5-24(15-26)27-20-37(28(29(38)39)16-30(32,33)34)19-25(27)18-36-13-11-22(12-14-36)4-1-3-21-7-9-23(17-35)10-8-21;1-21-4-2-5-24(16-21)26-20-36(27(28(37)38)17-23-6-7-23)19-25(26)18-35-14-9-22(10-15-35)8-11-30(31,32)29-33-12-3-13-34-29;;/h2-4,7-10,15,22-23,26,28-30,38H,5-6,11-14,16-20H2,1H3,(H,39,40);2,5-6,14-16,20-21,24,26-27H,1,3-4,7-13,17-19H2,(H,39,40);2,5-10,15,22,25,27-28H,1,3-4,11-14,16,18-20H2,(H,38,39);2-5,12-13,16,22-23,25-27H,6-11,14-15,17-20H2,1H3,(H,37,38);2*1H4/t26-,28+,29+,30?;24-,26+,27?;25-,27+,28?;25-,26+,27+;;/m0000../s1
InChIKeyBMOOBURLBQQLLF-UYUITTTMSA-N
MW2225.72 g/mol
LogP23.98
Rot. Bonds43

About 2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane

2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane (PubChem CID 157395957) has the molecular formula C124H162F13N13O9 and a molecular weight of 2225.72 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane.

Molecular Properties

Compound Name2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane
PubChem CID157395957
Molecular FormulaC124H162F13N13O9
Molecular Weight2225.72 g/mol
Exact Mass2224.24
IUPAC Name2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane
SMILESC.C.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CC(F)(F)C(O)c3ccc(F)cc3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3ncccn3)CC2)c1.N#Cc1ccc(CCCC2CCN(C[C@H]3CN(C(CC(F)(F)F)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)cc1.O=C(O)C(CC1CC1)N1C[C@H](CN2CCC(CCCc3cnc(C(F)(F)F)nc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C32H41F3N2O3.C30H38F4N4O2.C30H35F4N3O2.C30H40F2N4O2.2CH4/c1-21-3-2-4-25(15-21)28-20-37(29(31(39)40)16-22-5-6-22)19-26(28)18-36-13-11-23(12-14-36)17-32(34,35)30(38)24-7-9-27(33)10-8-24;31-25-6-2-5-23(14-25)26-19-38(27(28(39)40)13-21-7-8-21)18-24(26)17-37-11-9-20(10-12-37)3-1-4-22-15-35-29(36-16-22)30(32,33)34;31-26-6-2-5-24(15-26)27-20-37(28(29(38)39)16-30(32,33)34)19-25(27)18-36-13-11-22(12-14-36)4-1-3-21-7-9-23(17-35)10-8-21;1-21-4-2-5-24(16-21)26-20-36(27(28(37)38)17-23-6-7-23)19-25(26)18-35-14-9-22(10-15-35)8-11-30(31,32)29-33-12-3-13-34-29;;/h2-4,7-10,15,22-23,26,28-30,38H,5-6,11-14,16-20H2,1H3,(H,39,40);2,5-6,14-16,20-21,24,26-27H,1,3-4,7-13,17-19H2,(H,39,40);2,5-10,15,22,25,27-28H,1,3-4,11-14,16,18-20H2,(H,38,39);2-5,12-13,16,22-23,25-27H,6-11,14-15,17-20H2,1H3,(H,37,38);2*1H4/t26-,28+,29+,30?;24-,26+,27?;25-,27+,28?;25-,26+,27+;;/m0000../s1
InChIKeyBMOOBURLBQQLLF-UYUITTTMSA-N
XLogP23.98
TPSA270.70 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002225.72
LogP ≤ 523.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane with MolForge

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Related Compounds

(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 90823402
2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 91037708
2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;bis((2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid);3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 91191721
(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(5-fluoropyrimidin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 91513912
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;methane
CID 157651004
(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(5-fluoropyrimidin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;methane
CID 161011399

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane?
The IUPAC name of 2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane (CID 157395957) is 2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane.
What is the SMILES notation for 2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane?
The canonical SMILES for 2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane is C.C.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CC(F)(F)C(O)c3ccc(F)cc3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3ncccn3)CC2)c1.N#Cc1ccc(CCCC2CCN(C[C@H]3CN(C(CC(F)(F)F)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)cc1.O=C(O)C(CC1CC1)N1C[C@H](CN2CCC(CCCc3cnc(C(F)(F)F)nc3)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of 2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane?
The InChIKey is BMOOBURLBQQLLF-UYUITTTMSA-N. The full InChI is InChI=1S/C32H41F3N2O3.C30H38F4N4O2.C30H35F4N3O2.C30H40F2N4O2.2CH4/c1-21-3-2-4-25(15-21)28-20-37(29(31(39)40)16-22-5-6-22)19-26(28)18-36-13-11-23(12-14-36)17-32(34,35)30(38)24-7-9-27(33)10-8-24;31-25-6-2-5-23(14-25)26-19-38(27(28(39)40)13-21-7-8-21)18-24(26)17-37-11-9-20(10-12-37)3-1-4-22-15-35-29(36-16-22)30(32,33)34;31-26-6-2-5-24(15-26)27-20-37(28(29(38)39)16-30(32,33)34)19-25(27)18-36-13-11-22(12-14-36)4-1-3-21-7-9-23(17-35)10-8-21;1-21-4-2-5-24(16-21)26-20-36(27(28(37)38)17-23-6-7-23)19-25(26)18-35-14-9-22(10-15-35)8-11-30(31,32)29-33-12-3-13-34-29;;/h2-4,7-10,15,22-23,26,28-30,38H,5-6,11-14,16-20H2,1H3,(H,39,40);2,5-6,14-16,20-21,24,26-27H,1,3-4,7-13,17-19H2,(H,39,40);2,5-10,15,22,25,27-28H,1,3-4,11-14,16,18-20H2,(H,38,39);2-5,12-13,16,22-23,25-27H,6-11,14-15,17-20H2,1H3,(H,37,38);2*1H4/t26-,28+,29+,30?;24-,26+,27?;25-,27+,28?;25-,26+,27+;;/m0000../s1.
What are the key properties of 2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane?
2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane has a molecular weight of 2225.72 g/mol, XLogP of 23.98, 43 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluorobutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyrimidin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane is sourced from PubChem (CID 157395957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).