2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone

C36H40F3N3O5 — CID 161466612

About 2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone

2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone (PubChem CID 161466612) has the molecular formula C36H40F3N3O5 and a molecular weight of 651.73 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
• PubChem CID: 161466612
• Molecular Formula: C36H40F3N3O5
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.29
• IUPAC Name: 2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone
• SMILES: COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4[C@H](C)CN(Cc5ccc(OC(F)(F)F)cc5)C[C@@H]4C)cn3)CC2)cc1
• InChI: InChI=1S/C36H40F3N3O5/c1-23-20-41(22-25-4-9-30(10-5-25)47-36(37,38)39)21-24(2)31(23)18-33(43)28-8-13-32(40-19-28)35(45)42-16-14-27(15-17-42)34(44)26-6-11-29(46-3)12-7-26/h4-13,19,23-24,27,31H,14-18,20-22H2,1-3H3/t23-,24+,31?
• InChIKey: WCNGKUMRVKFEBR-KKGWNDDLSA-N
• XLogP: 6.70
• TPSA: 89.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The IUPAC name of 2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone (CID 161466612) is 2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone.

What is the SMILES notation for 2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The canonical SMILES for 2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone is COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)CC4[C@H](C)CN(Cc5ccc(OC(F)(F)F)cc5)C[C@@H]4C)cn3)CC2)cc1.

What is the InChIKey of 2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

The InChIKey is WCNGKUMRVKFEBR-KKGWNDDLSA-N. The full InChI is InChI=1S/C36H40F3N3O5/c1-23-20-41(22-25-4-9-30(10-5-25)47-36(37,38)39)21-24(2)31(23)18-33(43)28-8-13-32(40-19-28)35(45)42-16-14-27(15-17-42)34(44)26-6-11-29(46-3)12-7-26/h4-13,19,23-24,27,31H,14-18,20-22H2,1-3H3/t23-,24+,31?.

What are the key properties of 2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone?

2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone has a molecular weight of 651.73 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-[6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 161466612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).