(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;(3S)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide

C137H181Cl3F9N15O10 — CID 167670578

About (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;(3S)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide

(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;(3S)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide (PubChem CID 167670578) has the molecular formula C137H181Cl3F9N15O10 and a molecular weight of 2475.39 g/mol. Its IUPAC name is (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;(3S)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;(3S)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide
• PubChem CID: 167670578
• Molecular Formula: C137H181Cl3F9N15O10
• Molecular Weight: 2475.39 g/mol
• Exact Mass: 2472.30
• IUPAC Name: (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;(3S)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide
• SMILES: CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccc(Cl)cc2)C2(C(C)(F)F)CC2)N(C)C)cc1F.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2cccnc2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1F.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccc(Cl)cc2)C2(C(C)(F)F)CC2)N(C)C)cc1F.CNC(=O)c1cc(C)c(C[C@@H](CNC(=O)C[C@@H](CC(C)C)c2ccccn2)N(C)C)c(C)c1.CNC(=O)c1cc(C)c(C[C@@H](CNC(=O)C[C@H](CC(C)C)c2ccccn2)N(C)C)c(C)c1
• InChI: InChI=1S/2C28H34ClF3N2O2.C27H33ClF3N3O2.2C27H40N4O2/c2*1-5-25(35)22-11-6-18(15-24(22)30)14-21(34(3)4)17-33-26(36)16-23(19-7-9-20(29)10-8-19)28(12-13-28)27(2,31)32;1-5-22(35)20-9-8-17(24(28)25(20)29)13-19(34(3)4)16-33-23(36)14-21(18-7-6-12-32-15-18)27(10-11-27)26(2,30)31;2*1-18(2)12-21(25-10-8-9-11-29-25)15-26(32)30-17-23(31(6)7)16-24-19(3)13-22(14-20(24)4)27(33)28-5/h2*6-11,15,21,23H,5,12-14,16-17H2,1-4H3,(H,33,36);6-9,12,15,19,21H,5,10-11,13-14,16H2,1-4H3,(H,33,36);2*8-11,13-14,18,21,23H,12,15-17H2,1-7H3,(H,28,33)(H,30,32)/t21-,23+;21-,23-;19-,21-;21-,23+;21-,23-/m00010/s1
• InChIKey: UAYLHIQDENDXMT-HBQNTXLUSA-N
• XLogP: 25.94
• TPSA: 309.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 58
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2475.39
LogP ≤ 5	25.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;(3S)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide?

The IUPAC name of (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;(3S)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide (CID 167670578) is (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;(3S)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide.

What is the SMILES notation for (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;(3S)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide?

The canonical SMILES for (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;(3S)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide is CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccc(Cl)cc2)C2(C(C)(F)F)CC2)N(C)C)cc1F.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2cccnc2)C2(C(C)(F)F)CC2)N(C)C)c(Cl)c1F.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccc(Cl)cc2)C2(C(C)(F)F)CC2)N(C)C)cc1F.CNC(=O)c1cc(C)c(C[C@@H](CNC(=O)C[C@@H](CC(C)C)c2ccccn2)N(C)C)c(C)c1.CNC(=O)c1cc(C)c(C[C@@H](CNC(=O)C[C@H](CC(C)C)c2ccccn2)N(C)C)c(C)c1.

What is the InChIKey of (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;(3S)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide?

The InChIKey is UAYLHIQDENDXMT-HBQNTXLUSA-N. The full InChI is InChI=1S/2C28H34ClF3N2O2.C27H33ClF3N3O2.2C27H40N4O2/c2*1-5-25(35)22-11-6-18(15-24(22)30)14-21(34(3)4)17-33-26(36)16-23(19-7-9-20(29)10-8-19)28(12-13-28)27(2,31)32;1-5-22(35)20-9-8-17(24(28)25(20)29)13-19(34(3)4)16-33-23(36)14-21(18-7-6-12-32-15-18)27(10-11-27)26(2,30)31;2*1-18(2)12-21(25-10-8-9-11-29-25)15-26(32)30-17-23(31(6)7)16-24-19(3)13-22(14-20(24)4)27(33)28-5/h2*6-11,15,21,23H,5,12-14,16-17H2,1-4H3,(H,33,36);6-9,12,15,19,21H,5,10-11,13-14,16H2,1-4H3,(H,33,36);2*8-11,13-14,18,21,23H,12,15-17H2,1-7H3,(H,28,33)(H,30,32)/t21-,23+;21-,23-;19-,21-;21-,23+;21-,23-/m00010/s1.

What are the key properties of (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;(3S)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide?

(3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;(3S)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide has a molecular weight of 2475.39 g/mol, XLogP of 25.94, 58 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-3-(2-chloro-3-fluoro-4-propanoylphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-3-ylpropanamide;(3R)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;(3S)-3-(4-chlorophenyl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]propanamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-5-methyl-3-pyridin-2-ylhexanoyl]amino]propyl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 167670578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).