N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide

C30H23ClF3N5O2S — CID 44912274

About N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (PubChem CID 44912274) has the molecular formula C30H23ClF3N5O2S and a molecular weight of 610.06 g/mol. Its IUPAC name is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
• PubChem CID: 44912274
• Molecular Formula: C30H23ClF3N5O2S
• Molecular Weight: 610.06 g/mol
• Exact Mass: 609.12
• IUPAC Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
• SMILES: Cc1cccc(-n2c(CNC(=O)c3cccc4ccccc34)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
• InChI: InChI=1S/C30H23ClF3N5O2S/c1-18-6-4-9-21(14-18)39-26(16-35-28(41)23-11-5-8-19-7-2-3-10-22(19)23)37-38-29(39)42-17-27(40)36-25-15-20(30(32,33)34)12-13-24(25)31/h2-15H,16-17H2,1H3,(H,35,41)(H,36,40)
• InChIKey: PIRSMWBVWNOFLY-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.06
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?

The IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (CID 44912274) is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.

What is the SMILES notation for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?

The canonical SMILES for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is Cc1cccc(-n2c(CNC(=O)c3cccc4ccccc34)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1.

What is the InChIKey of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?

The InChIKey is PIRSMWBVWNOFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF3N5O2S/c1-18-6-4-9-21(14-18)39-26(16-35-28(41)23-11-5-8-19-7-2-3-10-22(19)23)37-38-29(39)42-17-27(40)36-25-15-20(30(32,33)34)12-13-24(25)31/h2-15H,16-17H2,1H3,(H,35,41)(H,36,40).

What are the key properties of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide has a molecular weight of 610.06 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 44912274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).