4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide

C195H231F32N33O16 — CID 167540183

IUPAC4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ccccc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)CC(c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)CC(c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.Cc1ccc(C(CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)nc1.Cc1ccc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)cn1.Cc1ccc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)cn1.Cc1cnc(C(CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)nc1
InChIInChI=1S/3C25H30F4N4O2.C25H29F4N3O2.C24H29F4N5O2.2C24H28F4N4O2.C23H27F4N5O2/c1-15-4-7-21(31-13-15)19(24(8-9-24)25(27,28)29)12-22(34)32-14-17(33(2)3)10-16-5-6-18(23(30)35)20(26)11-16;2*1-15-4-6-17(13-31-15)20(24(8-9-24)25(27,28)29)12-22(34)32-14-18(33(2)3)10-16-5-7-19(23(30)35)21(26)11-16;1-32(2)18(12-16-8-9-19(23(30)34)21(26)13-16)15-31-22(33)14-20(17-6-4-3-5-7-17)24(10-11-24)25(27,28)29;1-14-11-31-22(32-12-14)18(23(6-7-23)24(26,27)28)10-20(34)30-13-16(33(2)3)8-15-4-5-17(21(29)35)19(25)9-15;2*1-32(2)17(10-15-5-6-18(22(29)34)20(25)11-15)14-31-21(33)12-19(16-4-3-9-30-13-16)23(7-8-23)24(26,27)28;1-32(2)15(10-14-4-5-16(20(28)34)18(24)11-14)13-31-19(33)12-17(21-29-8-3-9-30-21)22(6-7-22)23(25,26)27/h4-7,11,13,17,19H,8-10,12,14H2,1-3H3,(H2,30,35)(H,32,34);2*4-7,11,13,18,20H,8-10,12,14H2,1-3H3,(H2,30,35)(H,32,34);3-9,13,18,20H,10-12,14-15H2,1-2H3,(H2,30,34)(H,31,33);4-5,9,11-12,16,18H,6-8,10,13H2,1-3H3,(H2,29,35)(H,30,34);2*3-6,9,11,13,17,19H,7-8,10,12,14H2,1-2H3,(H2,29,34)(H,31,33);3-5,8-9,11,15,17H,6-7,10,12-13H2,1-2H3,(H2,28,34)(H,31,33)/t17-,19?;18-,20+;18-,20-;18-,20?;16-,18?;2*17-,19?;15-,17?/m00000000/s1
InChIKeyBBRPMTKKLOFNJJ-NYRQRSPJSA-N
MW3901.14 g/mol
LogP28.03
Rot. Bonds80

About 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide

4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (PubChem CID 167540183) has the molecular formula C195H231F32N33O16 and a molecular weight of 3901.14 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
PubChem CID167540183
Molecular FormulaC195H231F32N33O16
Molecular Weight3901.14 g/mol
Exact Mass3898.78
IUPAC Name4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ccccc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)CC(c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)CC(c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.Cc1ccc(C(CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)nc1.Cc1ccc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)cn1.Cc1ccc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)cn1.Cc1cnc(C(CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)nc1
InChIInChI=1S/3C25H30F4N4O2.C25H29F4N3O2.C24H29F4N5O2.2C24H28F4N4O2.C23H27F4N5O2/c1-15-4-7-21(31-13-15)19(24(8-9-24)25(27,28)29)12-22(34)32-14-17(33(2)3)10-16-5-6-18(23(30)35)20(26)11-16;2*1-15-4-6-17(13-31-15)20(24(8-9-24)25(27,28)29)12-22(34)32-14-18(33(2)3)10-16-5-7-19(23(30)35)21(26)11-16;1-32(2)18(12-16-8-9-19(23(30)34)21(26)13-16)15-31-22(33)14-20(17-6-4-3-5-7-17)24(10-11-24)25(27,28)29;1-14-11-31-22(32-12-14)18(23(6-7-23)24(26,27)28)10-20(34)30-13-16(33(2)3)8-15-4-5-17(21(29)35)19(25)9-15;2*1-32(2)17(10-15-5-6-18(22(29)34)20(25)11-15)14-31-21(33)12-19(16-4-3-9-30-13-16)23(7-8-23)24(26,27)28;1-32(2)15(10-14-4-5-16(20(28)34)18(24)11-14)13-31-19(33)12-17(21-29-8-3-9-30-21)22(6-7-22)23(25,26)27/h4-7,11,13,17,19H,8-10,12,14H2,1-3H3,(H2,30,35)(H,32,34);2*4-7,11,13,18,20H,8-10,12,14H2,1-3H3,(H2,30,35)(H,32,34);3-9,13,18,20H,10-12,14-15H2,1-2H3,(H2,30,34)(H,31,33);4-5,9,11-12,16,18H,6-8,10,13H2,1-3H3,(H2,29,35)(H,30,34);2*3-6,9,11,13,17,19H,7-8,10,12,14H2,1-2H3,(H2,29,34)(H,31,33);3-5,8-9,11,15,17H,6-7,10,12-13H2,1-2H3,(H2,28,34)(H,31,33)/t17-,19?;18-,20+;18-,20-;18-,20?;16-,18?;2*17-,19?;15-,17?/m00000000/s1
InChIKeyBBRPMTKKLOFNJJ-NYRQRSPJSA-N
XLogP28.03
TPSA719.45 Ų
H-Bond Donors16
H-Bond Acceptors33
Rotatable Bonds80
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003901.14
LogP ≤ 528.03
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1033

Analyze 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide with MolForge

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Related Compounds

[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]methanone
CID 58072644
N-(5-(5-(acetamidomethyl)pyrimidin-2-yl)-2-phenylpyridin-3-yl)-2-fluoro-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118411508
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 40776990
4-(dimethylamino)-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 40776973
4-methyl-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 40776979
6-[5-(2-amino-2-oxo-1-pyridin-3-ylethyl)-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 67101814
(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)pyridin-2-yl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
CID 67497815
(5-Methyl-2-pyrimidin-2-ylphenyl)-[7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
CID 67497816
[4-[5-(6-Amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]methanone
CID 68048844
[4-[6-Ethyl-5-[6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]-2-fluorophenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 68048919
[4-[5-(6-Amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone
CID 68049202
4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
CID 68049341

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide (CID 167540183) is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is CN(C)[C@H](CNC(=O)CC(c1ccccc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)CC(c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)CC(c1cccnc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.CN(C)[C@H](CNC(=O)CC(c1ncccn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1.Cc1ccc(C(CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)nc1.Cc1ccc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)cn1.Cc1ccc([C@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)cn1.Cc1cnc(C(CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2)N(C)C)C2(C(F)(F)F)CC2)nc1.
What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
The InChIKey is BBRPMTKKLOFNJJ-NYRQRSPJSA-N. The full InChI is InChI=1S/3C25H30F4N4O2.C25H29F4N3O2.C24H29F4N5O2.2C24H28F4N4O2.C23H27F4N5O2/c1-15-4-7-21(31-13-15)19(24(8-9-24)25(27,28)29)12-22(34)32-14-17(33(2)3)10-16-5-6-18(23(30)35)20(26)11-16;2*1-15-4-6-17(13-31-15)20(24(8-9-24)25(27,28)29)12-22(34)32-14-18(33(2)3)10-16-5-7-19(23(30)35)21(26)11-16;1-32(2)18(12-16-8-9-19(23(30)34)21(26)13-16)15-31-22(33)14-20(17-6-4-3-5-7-17)24(10-11-24)25(27,28)29;1-14-11-31-22(32-12-14)18(23(6-7-23)24(26,27)28)10-20(34)30-13-16(33(2)3)8-15-4-5-17(21(29)35)19(25)9-15;2*1-32(2)17(10-15-5-6-18(22(29)34)20(25)11-15)14-31-21(33)12-19(16-4-3-9-30-13-16)23(7-8-23)24(26,27)28;1-32(2)15(10-14-4-5-16(20(28)34)18(24)11-14)13-31-19(33)12-17(21-29-8-3-9-30-21)22(6-7-22)23(25,26)27/h4-7,11,13,17,19H,8-10,12,14H2,1-3H3,(H2,30,35)(H,32,34);2*4-7,11,13,18,20H,8-10,12,14H2,1-3H3,(H2,30,35)(H,32,34);3-9,13,18,20H,10-12,14-15H2,1-2H3,(H2,30,34)(H,31,33);4-5,9,11-12,16,18H,6-8,10,13H2,1-3H3,(H2,29,35)(H,30,34);2*3-6,9,11,13,17,19H,7-8,10,12,14H2,1-2H3,(H2,29,34)(H,31,33);3-5,8-9,11,15,17H,6-7,10,12-13H2,1-2H3,(H2,28,34)(H,31,33)/t17-,19?;18-,20+;18-,20-;18-,20?;16-,18?;2*17-,19?;15-,17?/m00000000/s1.
What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide?
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide has a molecular weight of 3901.14 g/mol, XLogP of 28.03, 80 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methyl-2-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide;bis(4-[(2S)-2-(dimethylamino)-3-[[3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide);4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide is sourced from PubChem (CID 167540183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).