N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide

C30H33F3N4O3 — CID 58463966

About N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide

N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (PubChem CID 58463966) has the molecular formula C30H33F3N4O3 and a molecular weight of 554.61 g/mol. Its IUPAC name is N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 58463966
• Molecular Formula: C30H33F3N4O3
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.25
• IUPAC Name: N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(CNC(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CCN(C2CCC(O)(c3ccc(-n4ccnc4)cc3)CC2)C1
• InChI: InChI=1S/C30H33F3N4O3/c31-30(32,33)24-3-1-2-22(17-24)28(39)35-18-27(38)16-21-10-14-36(19-21)26-8-11-29(40,12-9-26)23-4-6-25(7-5-23)37-15-13-34-20-37/h1-7,13,15,17,20-21,26,40H,8-12,14,16,18-19H2,(H,35,39)/t21-,26?,29?/m0/s1
• InChIKey: NMSYIJYZLADRAK-GKECAPAKSA-N
• XLogP: 4.73
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (CID 58463966) is N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CCN(C2CCC(O)(c3ccc(-n4ccnc4)cc3)CC2)C1.

What is the InChIKey of N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?

The InChIKey is NMSYIJYZLADRAK-GKECAPAKSA-N. The full InChI is InChI=1S/C30H33F3N4O3/c31-30(32,33)24-3-1-2-22(17-24)28(39)35-18-27(38)16-21-10-14-36(19-21)26-8-11-29(40,12-9-26)23-4-6-25(7-5-23)37-15-13-34-20-37/h1-7,13,15,17,20-21,26,40H,8-12,14,16,18-19H2,(H,35,39)/t21-,26?,29?/m0/s1.

What are the key properties of N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?

N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide has a molecular weight of 554.61 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58463966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).