N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide

C28H22ClF3N2O2S — CID 18908302

About N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide

N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 18908302) has the molecular formula C28H22ClF3N2O2S and a molecular weight of 543.01 g/mol. Its IUPAC name is N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
• PubChem CID: 18908302
• Molecular Formula: C28H22ClF3N2O2S
• Molecular Weight: 543.01 g/mol
• Exact Mass: 542.10
• IUPAC Name: N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
• SMILES: CCC(Sc1cccc(NC(=O)c2ccc3ccccc3c2)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C28H22ClF3N2O2S/c1-2-25(27(36)34-24-15-20(28(30,31)32)12-13-23(24)29)37-22-9-5-8-21(16-22)33-26(35)19-11-10-17-6-3-4-7-18(17)14-19/h3-16,25H,2H2,1H3,(H,33,35)(H,34,36)
• InChIKey: IHYVYWYIWCRILF-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.01
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?

The IUPAC name of N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide (CID 18908302) is N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide is CCC(Sc1cccc(NC(=O)c2ccc3ccccc3c2)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?

The InChIKey is IHYVYWYIWCRILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N2O2S/c1-2-25(27(36)34-24-15-20(28(30,31)32)12-13-23(24)29)37-22-9-5-8-21(16-22)33-26(35)19-11-10-17-6-3-4-7-18(17)14-19/h3-16,25H,2H2,1H3,(H,33,35)(H,34,36).

What are the key properties of N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?

N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 543.01 g/mol, XLogP of 8.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 18908302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).