N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C27H29F3N4O3 — CID 59556168

About N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 59556168) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 59556168
• Molecular Formula: C27H29F3N4O3
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: [C-]#[N+]C1(c2ccccc2)CCC(N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)[C@@H](O)C2)CC1
• InChI: InChI=1S/C27H29F3N4O3/c1-31-26(19-7-3-2-4-8-19)12-10-21(11-13-26)34-16-22(23(35)17-34)33-24(36)15-32-25(37)18-6-5-9-20(14-18)27(28,29)30/h2-9,14,21-23,35H,10-13,15-17H2,(H,32,37)(H,33,36)/t21?,22?,23-,26?/m0/s1
• InChIKey: PWZUNHJWOBUUQE-OFXVJIJHSA-N
• XLogP: 3.35
• TPSA: 86.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 59556168) is N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is [C-]#[N+]C1(c2ccccc2)CCC(N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)[C@@H](O)C2)CC1.

What is the InChIKey of N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is PWZUNHJWOBUUQE-OFXVJIJHSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-31-26(19-7-3-2-4-8-19)12-10-21(11-13-26)34-16-22(23(35)17-34)33-24(36)15-32-25(37)18-6-5-9-20(14-18)27(28,29)30/h2-9,14,21-23,35H,10-13,15-17H2,(H,32,37)(H,33,36)/t21?,22?,23-,26?/m0/s1.

What are the key properties of N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 514.55 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59556168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).