4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

C27H34ClF3N2O2S — CID 167246762

About 4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 167246762) has the molecular formula C27H34ClF3N2O2S and a molecular weight of 543.10 g/mol. Its IUPAC name is 4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 167246762
• Molecular Formula: C27H34ClF3N2O2S
• Molecular Weight: 543.10 g/mol
• Exact Mass: 542.20
• IUPAC Name: 4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: CCCC(CC(C)CN1CCOCC1)C(C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C27H34ClF3N2O2S/c1-4-5-19(12-17(2)16-33-8-10-35-11-9-33)18(3)36-25-13-20(6-7-22(25)28)27(34)32-21-14-23(29)26(31)24(30)15-21/h6-7,13-15,17-19H,4-5,8-12,16H2,1-3H3,(H,32,34)
• InChIKey: BVZBTYURWRNHDA-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.10
LogP ≤ 5	7.26
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-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide (CID 167246762) is 4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is CCCC(CC(C)CN1CCOCC1)C(C)Sc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

What is the InChIKey of 4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is BVZBTYURWRNHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF3N2O2S/c1-4-5-19(12-17(2)16-33-8-10-35-11-9-33)18(3)36-25-13-20(6-7-22(25)28)27(34)32-21-14-23(29)26(31)24(30)15-21/h6-7,13-15,17-19H,4-5,8-12,16H2,1-3H3,(H,32,34).

What are the key properties of 4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 543.10 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(5-methyl-6-morpholin-4-yl-3-propylhexan-2-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 167246762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).