(3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C27H33ClF3N3O2 — CID 167668016

About (3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide

(3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 167668016) has the molecular formula C27H33ClF3N3O2 and a molecular weight of 524.03 g/mol. Its IUPAC name is (3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

• Compound Name: (3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
• PubChem CID: 167668016
• Molecular Formula: C27H33ClF3N3O2
• Molecular Weight: 524.03 g/mol
• Exact Mass: 523.22
• IUPAC Name: (3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
• SMILES: CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccc(Cl)cn2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1
• InChI: InChI=1S/C27H33ClF3N3O2/c1-5-24(35)19-7-6-18(17(2)12-19)13-21(34(3)4)16-33-25(36)14-22(23-9-8-20(28)15-32-23)26(10-11-26)27(29,30)31/h6-9,12,15,21-22H,5,10-11,13-14,16H2,1-4H3,(H,33,36)/t21-,22+/m0/s1
• InChIKey: FVXDZAZYOLVYRW-FCHUYYIVSA-N
• XLogP: 5.74
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.03
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?

The IUPAC name of (3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 167668016) is (3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

What is the SMILES notation for (3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?

The canonical SMILES for (3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide is CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2ccc(Cl)cn2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1.

What is the InChIKey of (3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?

The InChIKey is FVXDZAZYOLVYRW-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H33ClF3N3O2/c1-5-24(35)19-7-6-18(17(2)12-19)13-21(34(3)4)16-33-25(36)14-22(23-9-8-20(28)15-32-23)26(10-11-26)27(29,30)31/h6-9,12,15,21-22H,5,10-11,13-14,16H2,1-4H3,(H,33,36)/t21-,22+/m0/s1.

What are the key properties of (3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide?

(3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 524.03 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 167668016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).