N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide

C32H36F3N3O3 — CID 18643567

About N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide

N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 18643567) has the molecular formula C32H36F3N3O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 18643567
• Molecular Formula: C32H36F3N3O3
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.27
• IUPAC Name: N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide
• SMILES: CC(CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)N1CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)C1
• InChI: InChI=1S/C32H36F3N3O3/c1-22(20-31(30(41)37(2)3,24-12-6-4-7-13-24)25-14-8-5-9-15-25)38-18-17-27(28(39)21-38)36-29(40)23-11-10-16-26(19-23)32(33,34)35/h4-16,19,22,27-28,39H,17-18,20-21H2,1-3H3,(H,36,40)/t22?,27-,28-/m0/s1
• InChIKey: PSRJTRXBPAPDQX-WLHBAFDUSA-N
• XLogP: 4.72
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 18643567) is N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide is CC(CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)N1CC[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)C1.

What is the InChIKey of N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is PSRJTRXBPAPDQX-WLHBAFDUSA-N. The full InChI is InChI=1S/C32H36F3N3O3/c1-22(20-31(30(41)37(2)3,24-12-6-4-7-13-24)25-14-8-5-9-15-25)38-18-17-27(28(39)21-38)36-29(40)23-11-10-16-26(19-23)32(33,34)35/h4-16,19,22,27-28,39H,17-18,20-21H2,1-3H3,(H,36,40)/t22?,27-,28-/m0/s1.

What are the key properties of N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide?

N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 567.65 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 18643567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).