4-chloro-N-(3,4-difluorophenyl)-3-sulfanylbenzamide;2-ethyl-1-[(3-fluoro-2-pyridinyl)-hydroxymethyl]-6-methylcyclohexan-1-ol

C28H30ClF3N2O3S — CID 142538246

About 4-chloro-N-(3,4-difluorophenyl)-3-sulfanylbenzamide;2-ethyl-1-[(3-fluoro-2-pyridinyl)-hydroxymethyl]-6-methylcyclohexan-1-ol

4-chloro-N-(3,4-difluorophenyl)-3-sulfanylbenzamide;2-ethyl-1-[(3-fluoro-2-pyridinyl)-hydroxymethyl]-6-methylcyclohexan-1-ol (PubChem CID 142538246) has the molecular formula C28H30ClF3N2O3S and a molecular weight of 567.07 g/mol. Its IUPAC name is 4-chloro-N-(3,4-difluorophenyl)-3-sulfanylbenzamide;2-ethyl-1-[(3-fluoro-2-pyridinyl)-hydroxymethyl]-6-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-chloro-N-(3,4-difluorophenyl)-3-sulfanylbenzamide;2-ethyl-1-[(3-fluoro-2-pyridinyl)-hydroxymethyl]-6-methylcyclohexan-1-ol
• PubChem CID: 142538246
• Molecular Formula: C28H30ClF3N2O3S
• Molecular Weight: 567.07 g/mol
• Exact Mass: 566.16
• IUPAC Name: 4-chloro-N-(3,4-difluorophenyl)-3-sulfanylbenzamide;2-ethyl-1-[(3-fluoro-2-pyridinyl)-hydroxymethyl]-6-methylcyclohexan-1-ol
• SMILES: CCC1CCCC(C)C1(O)C(O)c1ncccc1F.O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(S)c1
• InChI: InChI=1S/C15H22FNO2.C13H8ClF2NOS/c1-3-11-7-4-6-10(2)15(11,19)14(18)13-12(16)8-5-9-17-13;14-9-3-1-7(5-12(9)19)13(18)17-8-2-4-10(15)11(16)6-8/h5,8-11,14,18-19H,3-4,6-7H2,1-2H3;1-6,19H,(H,17,18)
• InChIKey: BQDUUGZSBQKTTK-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 82.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.07
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-sulfanylbenzamide;2-ethyl-1-[(3-fluoro-2-pyridinyl)-hydroxymethyl]-6-methylcyclohexan-1-ol?

The IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-sulfanylbenzamide;2-ethyl-1-[(3-fluoro-2-pyridinyl)-hydroxymethyl]-6-methylcyclohexan-1-ol (CID 142538246) is 4-chloro-N-(3,4-difluorophenyl)-3-sulfanylbenzamide;2-ethyl-1-[(3-fluoro-2-pyridinyl)-hydroxymethyl]-6-methylcyclohexan-1-ol.

What is the SMILES notation for 4-chloro-N-(3,4-difluorophenyl)-3-sulfanylbenzamide;2-ethyl-1-[(3-fluoro-2-pyridinyl)-hydroxymethyl]-6-methylcyclohexan-1-ol?

The canonical SMILES for 4-chloro-N-(3,4-difluorophenyl)-3-sulfanylbenzamide;2-ethyl-1-[(3-fluoro-2-pyridinyl)-hydroxymethyl]-6-methylcyclohexan-1-ol is CCC1CCCC(C)C1(O)C(O)c1ncccc1F.O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(S)c1.

What is the InChIKey of 4-chloro-N-(3,4-difluorophenyl)-3-sulfanylbenzamide;2-ethyl-1-[(3-fluoro-2-pyridinyl)-hydroxymethyl]-6-methylcyclohexan-1-ol?

The InChIKey is BQDUUGZSBQKTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2.C13H8ClF2NOS/c1-3-11-7-4-6-10(2)15(11,19)14(18)13-12(16)8-5-9-17-13;14-9-3-1-7(5-12(9)19)13(18)17-8-2-4-10(15)11(16)6-8/h5,8-11,14,18-19H,3-4,6-7H2,1-2H3;1-6,19H,(H,17,18).

What are the key properties of 4-chloro-N-(3,4-difluorophenyl)-3-sulfanylbenzamide;2-ethyl-1-[(3-fluoro-2-pyridinyl)-hydroxymethyl]-6-methylcyclohexan-1-ol?

4-chloro-N-(3,4-difluorophenyl)-3-sulfanylbenzamide;2-ethyl-1-[(3-fluoro-2-pyridinyl)-hydroxymethyl]-6-methylcyclohexan-1-ol has a molecular weight of 567.07 g/mol, XLogP of 6.99, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(3,4-difluorophenyl)-3-sulfanylbenzamide;2-ethyl-1-[(3-fluoro-2-pyridinyl)-hydroxymethyl]-6-methylcyclohexan-1-ol is sourced from PubChem (CID 142538246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).