4-chloro-3-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C26H28ClF3N2O2S — CID 167247154

About 4-chloro-3-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 167247154) has the molecular formula C26H28ClF3N2O2S and a molecular weight of 525.04 g/mol. Its IUPAC name is 4-chloro-3-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 167247154
• Molecular Formula: C26H28ClF3N2O2S
• Molecular Weight: 525.04 g/mol
• Exact Mass: 524.15
• IUPAC Name: 4-chloro-3-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: CC1=NOC(C)(CC2CC(C)C(C)C2Sc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)C1
• InChI: InChI=1S/C26H28ClF3N2O2S/c1-13-7-17(12-26(4)11-14(2)32-34-26)24(15(13)3)35-22-8-16(5-6-19(22)27)25(33)31-18-9-20(28)23(30)21(29)10-18/h5-6,8-10,13,15,17,24H,7,11-12H2,1-4H3,(H,31,33)
• InChIKey: ZCDRMJHZEVGANV-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.04
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 167247154) is 4-chloro-3-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is CC1=NOC(C)(CC2CC(C)C(C)C2Sc2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)C1.

What is the InChIKey of 4-chloro-3-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is ZCDRMJHZEVGANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N2O2S/c1-13-7-17(12-26(4)11-14(2)32-34-26)24(15(13)3)35-22-8-16(5-6-19(22)27)25(33)31-18-9-20(28)23(30)21(29)10-18/h5-6,8-10,13,15,17,24H,7,11-12H2,1-4H3,(H,31,33).

What are the key properties of 4-chloro-3-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 525.04 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,3-dimethylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 167247154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).