N-[3-[(3S)-1-[4-hydroxy-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide

C30H32F3N3O4 — CID 58463913

About N-[3-[(3S)-1-[4-hydroxy-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide

N-[3-[(3S)-1-[4-hydroxy-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (PubChem CID 58463913) has the molecular formula C30H32F3N3O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[3-[(3S)-1-[4-hydroxy-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-1-[4-hydroxy-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 58463913
• Molecular Formula: C30H32F3N3O4
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.23
• IUPAC Name: N-[3-[(3S)-1-[4-hydroxy-4-[4-(1,3-oxazol-2-yl)phenyl]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(-c4ncco4)cc3)CC2)C1
• InChI: InChI=1S/C30H32F3N3O4/c31-30(32,33)24-3-1-2-22(17-24)27(38)35-18-26(37)16-20-10-14-36(19-20)25-8-11-29(39,12-9-25)23-6-4-21(5-7-23)28-34-13-15-40-28/h1-7,13,15,17,20,25,39H,8-12,14,16,18-19H2,(H,35,38)/t20-,25?,29?/m0/s1
• InChIKey: RUWXFYJKZUQKAX-TYXQEANJSA-N
• XLogP: 5.20
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	5.20
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-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[(3S)-1-[4-hydroxy-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (CID 58463913) is N-[3-[(3S)-1-[4-hydroxy-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[(3S)-1-[4-hydroxy-4-[4-(1,3-oxazol-2-yl)phenyl]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(-c4ncco4)cc3)CC2)C1.

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

The InChIKey is RUWXFYJKZUQKAX-TYXQEANJSA-N. The full InChI is InChI=1S/C30H32F3N3O4/c31-30(32,33)24-3-1-2-22(17-24)27(38)35-18-26(37)16-20-10-14-36(19-20)25-8-11-29(39,12-9-25)23-6-4-21(5-7-23)28-34-13-15-40-28/h1-7,13,15,17,20,25,39H,8-12,14,16,18-19H2,(H,35,38)/t20-,25?,29?/m0/s1.

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

N-[3-[(3S)-1-[4-hydroxy-4-[4-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide has a molecular weight of 555.60 g/mol, XLogP of 5.20, 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-(1,3-oxazol-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58463913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).