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

C25H30F3N3O3S — CID 58463903

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

N-[3-[(3S)-1-[4-hydroxy-4-(3-methyl-1,2-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (PubChem CID 58463903) has the molecular formula C25H30F3N3O3S and a molecular weight of 509.59 g/mol. Its IUPAC name is N-[3-[(3S)-1-[4-hydroxy-4-(3-methyl-1,2-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-1-[4-hydroxy-4-(3-methyl-1,2-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 58463903
• Molecular Formula: C25H30F3N3O3S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.20
• IUPAC Name: N-[3-[(3S)-1-[4-hydroxy-4-(3-methyl-1,2-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cc(C2(O)CCC(N3CC[C@@H](CC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)sn1
• InChI: InChI=1S/C25H30F3N3O3S/c1-16-11-22(35-30-16)24(34)8-5-20(6-9-24)31-10-7-17(15-31)12-21(32)14-29-23(33)18-3-2-4-19(13-18)25(26,27)28/h2-4,11,13,17,20,34H,5-10,12,14-15H2,1H3,(H,29,33)/t17-,20?,24?/m0/s1
• InChIKey: BBIURCXUOHLPGB-QWMSRCPPSA-N
• XLogP: 4.31
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	4.31
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-(3-methyl-1,2-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[(3S)-1-[4-hydroxy-4-(3-methyl-1,2-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide (CID 58463903) is N-[3-[(3S)-1-[4-hydroxy-4-(3-methyl-1,2-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[(3S)-1-[4-hydroxy-4-(3-methyl-1,2-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide is Cc1cc(C2(O)CCC(N3CC[C@@H](CC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)sn1.

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

The InChIKey is BBIURCXUOHLPGB-QWMSRCPPSA-N. The full InChI is InChI=1S/C25H30F3N3O3S/c1-16-11-22(35-30-16)24(34)8-5-20(6-9-24)31-10-7-17(15-31)12-21(32)14-29-23(33)18-3-2-4-19(13-18)25(26,27)28/h2-4,11,13,17,20,34H,5-10,12,14-15H2,1H3,(H,29,33)/t17-,20?,24?/m0/s1.

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

N-[3-[(3S)-1-[4-hydroxy-4-(3-methyl-1,2-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide has a molecular weight of 509.59 g/mol, XLogP of 4.31, 7 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-(3-methyl-1,2-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58463903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).