N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide

C27H32F3N3O4S — CID 58463985

About N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide

N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (PubChem CID 58463985) has the molecular formula C27H32F3N3O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 58463985
• Molecular Formula: C27H32F3N3O4S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.21
• IUPAC Name: N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
• SMILES: CCC(=O)c1cnc(C2(O)CCC(N3CC[C@@H](CC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
• InChI: InChI=1S/C27H32F3N3O4S/c1-2-22(35)23-15-32-25(38-23)26(37)9-6-20(7-10-26)33-11-8-17(16-33)12-21(34)14-31-24(36)18-4-3-5-19(13-18)27(28,29)30/h3-5,13,15,17,20,37H,2,6-12,14,16H2,1H3,(H,31,36)/t17-,20?,26?/m0/s1
• InChIKey: WUJOKYVGFLHXCZ-NPVXJFHNSA-N
• XLogP: 4.60
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (CID 58463985) is N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide is CCC(=O)c1cnc(C2(O)CCC(N3CC[C@@H](CC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1.

What is the InChIKey of N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?

The InChIKey is WUJOKYVGFLHXCZ-NPVXJFHNSA-N. The full InChI is InChI=1S/C27H32F3N3O4S/c1-2-22(35)23-15-32-25(38-23)26(37)9-6-20(7-10-26)33-11-8-17(16-33)12-21(34)14-31-24(36)18-4-3-5-19(13-18)27(28,29)30/h3-5,13,15,17,20,37H,2,6-12,14,16H2,1H3,(H,31,36)/t17-,20?,26?/m0/s1.

What are the key properties of N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?

N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide has a molecular weight of 551.63 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S)-1-[4-hydroxy-4-(5-propanoyl-1,3-thiazol-2-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58463985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).