8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C33H22ClF3N2O4S — CID 22786618

IUPAC8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cccc(C(=O)Nc3ccc(SC(C(=O)Nc4ccc(Cl)cc4C(F)(F)F)c4ccccc4)cc3)c12
InChIInChI=1S/C33H22ClF3N2O4S/c34-21-12-17-27(26(18-21)33(35,36)37)39-31(41)29(20-6-2-1-3-7-20)44-23-15-13-22(14-16-23)38-30(40)24-10-4-8-19-9-5-11-25(28(19)24)32(42)43/h1-18,29H,(H,38,40)(H,39,41)(H,42,43)
InChIKeySQJLPXGMAAZCDE-UHFFFAOYSA-N
MW635.06 g/mol
LogP8.93
Rot. Bonds8

About 8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22786618) has the molecular formula C33H22ClF3N2O4S and a molecular weight of 635.06 g/mol. Its IUPAC name is 8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID22786618
Molecular FormulaC33H22ClF3N2O4S
Molecular Weight635.06 g/mol
Exact Mass634.09
IUPAC Name8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cccc(C(=O)Nc3ccc(SC(C(=O)Nc4ccc(Cl)cc4C(F)(F)F)c4ccccc4)cc3)c12
InChIInChI=1S/C33H22ClF3N2O4S/c34-21-12-17-27(26(18-21)33(35,36)37)39-31(41)29(20-6-2-1-3-7-20)44-23-15-13-22(14-16-23)38-30(40)24-10-4-8-19-9-5-11-25(28(19)24)32(42)43/h1-18,29H,(H,38,40)(H,39,41)(H,42,43)
InChIKeySQJLPXGMAAZCDE-UHFFFAOYSA-N
XLogP8.93
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.06
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-[[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786606
3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170728
8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786597
8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786596
8-[[4-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786645
2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785218
2-[[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785345
4-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786408
8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786624
8-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786649
8-[[4-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786655
8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786628

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22786618) is 8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(O)c1cccc2cccc(C(=O)Nc3ccc(SC(C(=O)Nc4ccc(Cl)cc4C(F)(F)F)c4ccccc4)cc3)c12.
What is the InChIKey of 8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is SQJLPXGMAAZCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClF3N2O4S/c34-21-12-17-27(26(18-21)33(35,36)37)39-31(41)29(20-6-2-1-3-7-20)44-23-15-13-22(14-16-23)38-30(40)24-10-4-8-19-9-5-11-25(28(19)24)32(42)43/h1-18,29H,(H,38,40)(H,39,41)(H,42,43).
What are the key properties of 8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 635.06 g/mol, XLogP of 8.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22786618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).