3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide

C29H37F3N2O2 — CID 167580217

About 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide

3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide (PubChem CID 167580217) has the molecular formula C29H37F3N2O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide
• PubChem CID: 167580217
• Molecular Formula: C29H37F3N2O2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.28
• IUPAC Name: 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide
• SMILES: CCC(=O)c1cc(C)c(C[C@@H](CNC(=O)CC(c2ccccc2)C2(C(C)(F)F)CC2)N(C)C)cc1F
• InChI: InChI=1S/C29H37F3N2O2/c1-6-26(35)23-14-19(2)21(16-25(23)30)15-22(34(4)5)18-33-27(36)17-24(20-10-8-7-9-11-20)29(12-13-29)28(3,31)32/h7-11,14,16,22,24H,6,12-13,15,17-18H2,1-5H3,(H,33,36)/t22-,24?/m0/s1
• InChIKey: NMOPLYIWYJPDSI-OWJIYDKWSA-N
• XLogP: 5.93
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide?

The IUPAC name of 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide (CID 167580217) is 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide.

What is the SMILES notation for 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide?

The canonical SMILES for 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide is CCC(=O)c1cc(C)c(C[C@@H](CNC(=O)CC(c2ccccc2)C2(C(C)(F)F)CC2)N(C)C)cc1F.

What is the InChIKey of 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide?

The InChIKey is NMOPLYIWYJPDSI-OWJIYDKWSA-N. The full InChI is InChI=1S/C29H37F3N2O2/c1-6-26(35)23-14-19(2)21(16-25(23)30)15-22(34(4)5)18-33-27(36)17-24(20-10-8-7-9-11-20)29(12-13-29)28(3,31)32/h7-11,14,16,22,24H,6,12-13,15,17-18H2,1-5H3,(H,33,36)/t22-,24?/m0/s1.

What are the key properties of 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide?

3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide has a molecular weight of 502.62 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide is sourced from PubChem (CID 167580217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).