4-chloro-3-[5-(1H-imidazol-2-yl)-3-propylhexan-2-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C25H27ClF3N3OS — CID 167247374

About 4-chloro-3-[5-(1H-imidazol-2-yl)-3-propylhexan-2-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[5-(1H-imidazol-2-yl)-3-propylhexan-2-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 167247374) has the molecular formula C25H27ClF3N3OS and a molecular weight of 510.03 g/mol. Its IUPAC name is 4-chloro-3-[5-(1H-imidazol-2-yl)-3-propylhexan-2-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[5-(1H-imidazol-2-yl)-3-propylhexan-2-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 167247374
• Molecular Formula: C25H27ClF3N3OS
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.15
• IUPAC Name: 4-chloro-3-[5-(1H-imidazol-2-yl)-3-propylhexan-2-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: CCCC(CC(C)c1ncc[nH]1)C(C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C25H27ClF3N3OS/c1-4-5-16(10-14(2)24-30-8-9-31-24)15(3)34-22-11-17(6-7-19(22)26)25(33)32-18-12-20(27)23(29)21(28)13-18/h6-9,11-16H,4-5,10H2,1-3H3,(H,30,31)(H,32,33)
• InChIKey: AJMBULOITJZWBP-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(1H-imidazol-2-yl)-3-propylhexan-2-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[5-(1H-imidazol-2-yl)-3-propylhexan-2-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 167247374) is 4-chloro-3-[5-(1H-imidazol-2-yl)-3-propylhexan-2-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

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

The canonical SMILES for 4-chloro-3-[5-(1H-imidazol-2-yl)-3-propylhexan-2-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is CCCC(CC(C)c1ncc[nH]1)C(C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

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

The InChIKey is AJMBULOITJZWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3OS/c1-4-5-16(10-14(2)24-30-8-9-31-24)15(3)34-22-11-17(6-7-19(22)26)25(33)32-18-12-20(27)23(29)21(28)13-18/h6-9,11-16H,4-5,10H2,1-3H3,(H,30,31)(H,32,33).

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

4-chloro-3-[5-(1H-imidazol-2-yl)-3-propylhexan-2-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 510.03 g/mol, XLogP of 7.82, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-(1H-imidazol-2-yl)-3-propylhexan-2-yl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 167247374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).