N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide

C24H16Cl3F7N2O2S — CID 159310695

About N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide

N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 159310695) has the molecular formula C24H16Cl3F7N2O2S and a molecular weight of 635.82 g/mol. Its IUPAC name is N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 159310695
• Molecular Formula: C24H16Cl3F7N2O2S
• Molecular Weight: 635.82 g/mol
• Exact Mass: 633.99
• IUPAC Name: N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide
• SMILES: Nc1c(F)ccc(CC(=O)c2cc(NC(=O)C3C(c4cccc(S(F)(F)(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C24H16Cl3F7N2O2S/c25-16-6-5-13(10-15(16)18(37)9-12-4-7-17(28)22(35)21(12)29)36-23(38)20-19(24(20,26)27)11-2-1-3-14(8-11)39(30,31,32,33)34/h1-8,10,19-20H,9,35H2,(H,36,38)
• InChIKey: LCMRMCXBJNQUJC-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.82
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide (CID 159310695) is N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide is Nc1c(F)ccc(CC(=O)c2cc(NC(=O)C3C(c4cccc(S(F)(F)(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is LCMRMCXBJNQUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl3F7N2O2S/c25-16-6-5-13(10-15(16)18(37)9-12-4-7-17(28)22(35)21(12)29)36-23(38)20-19(24(20,26)27)11-2-1-3-14(8-11)39(30,31,32,33)34/h1-8,10,19-20H,9,35H2,(H,36,38).

What are the key properties of N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide?

N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 635.82 g/mol, XLogP of 8.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 159310695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).