N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H36F3N3O4 — CID 69365277

About N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69365277) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 69365277
• Molecular Formula: C29H36F3N3O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CCCO[C@H]1CNC[C@@]1(NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C1CCC(O)(c2ccccc2)CC1
• InChI: InChI=1S/C29H36F3N3O4/c1-2-15-39-24-17-33-19-28(24,22-11-13-27(38,14-12-22)21-8-4-3-5-9-21)35-25(36)18-34-26(37)20-7-6-10-23(16-20)29(30,31)32/h3-10,16,22,24,33,38H,2,11-15,17-19H2,1H3,(H,34,37)(H,35,36)/t22?,24-,27?,28+/m0/s1
• InChIKey: XFOUYGWJPSMKET-JEILHCHBSA-N
• XLogP: 3.77
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69365277) is N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCCO[C@H]1CNC[C@@]1(NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C1CCC(O)(c2ccccc2)CC1.

What is the InChIKey of N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is XFOUYGWJPSMKET-JEILHCHBSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c1-2-15-39-24-17-33-19-28(24,22-11-13-27(38,14-12-22)21-8-4-3-5-9-21)35-25(36)18-34-26(37)20-7-6-10-23(16-20)29(30,31)32/h3-10,16,22,24,33,38H,2,11-15,17-19H2,1H3,(H,34,37)(H,35,36)/t22?,24-,27?,28+/m0/s1.

What are the key properties of N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 547.62 g/mol, XLogP of 3.77, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69365277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).