N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C31H27Cl2F6N3O3 — CID 87629136

About N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 87629136) has the molecular formula C31H27Cl2F6N3O3 and a molecular weight of 674.47 g/mol. Its IUPAC name is N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 87629136
• Molecular Formula: C31H27Cl2F6N3O3
• Molecular Weight: 674.47 g/mol
• Exact Mass: 673.13
• IUPAC Name: N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
• SMILES: C[C@H](NC(=O)c1ccccc1)C(=O)N1CC[C@@H](N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C31H27Cl2F6N3O3/c1-17(40-27(43)18-6-4-3-5-7-18)28(44)42-11-10-26(23(16-42)19-8-9-24(32)25(33)14-19)41(2)29(45)20-12-21(30(34,35)36)15-22(13-20)31(37,38)39/h3-9,12-15,17,23,26H,10-11,16H2,1-2H3,(H,40,43)/t17-,23-,26+/m0/s1
• InChIKey: PBJRKDYTWKIEJO-YSBYIQCSSA-N
• XLogP: 7.31
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.47
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 87629136) is N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is C[C@H](NC(=O)c1ccccc1)C(=O)N1CC[C@@H](N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is PBJRKDYTWKIEJO-YSBYIQCSSA-N. The full InChI is InChI=1S/C31H27Cl2F6N3O3/c1-17(40-27(43)18-6-4-3-5-7-18)28(44)42-11-10-26(23(16-42)19-8-9-24(32)25(33)14-19)41(2)29(45)20-12-21(30(34,35)36)15-22(13-20)31(37,38)39/h3-9,12-15,17,23,26H,10-11,16H2,1-2H3,(H,40,43)/t17-,23-,26+/m0/s1.

What are the key properties of N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 674.47 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-1-[(2S)-2-benzamidopropanoyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87629136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).