(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide

C30H23ClF3N3O2S — CID 94380192

About (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide

(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide (PubChem CID 94380192) has the molecular formula C30H23ClF3N3O2S and a molecular weight of 582.05 g/mol. Its IUPAC name is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide
• PubChem CID: 94380192
• Molecular Formula: C30H23ClF3N3O2S
• Molecular Weight: 582.05 g/mol
• Exact Mass: 581.12
• IUPAC Name: (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide
• SMILES: CCOc1ccc(-n2c(S[C@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc3)nc3ccccc32)cc1
• InChI: InChI=1S/C30H23ClF3N3O2S/c1-2-39-22-15-13-21(14-16-22)37-26-11-7-6-10-24(26)36-29(37)40-27(19-8-4-3-5-9-19)28(38)35-25-18-20(30(32,33)34)12-17-23(25)31/h3-18,27H,2H2,1H3,(H,35,38)/t27-/m0/s1
• InChIKey: MAVDBXWJBZDPIN-MHZLTWQESA-N
• XLogP: 8.57
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.05
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide?

The IUPAC name of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide (CID 94380192) is (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide.

What is the SMILES notation for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide?

The canonical SMILES for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide is CCOc1ccc(-n2c(S[C@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc3)nc3ccccc32)cc1.

What is the InChIKey of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide?

The InChIKey is MAVDBXWJBZDPIN-MHZLTWQESA-N. The full InChI is InChI=1S/C30H23ClF3N3O2S/c1-2-39-22-15-13-21(14-16-22)37-26-11-7-6-10-24(26)36-29(37)40-27(19-8-4-3-5-9-19)28(38)35-25-18-20(30(32,33)34)12-17-23(25)31/h3-18,27H,2H2,1H3,(H,35,38)/t27-/m0/s1.

What are the key properties of (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide?

(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide has a molecular weight of 582.05 g/mol, XLogP of 8.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 94380192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).