N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide

C21H22ClF3N2O2S — CID 23095262

IUPACN-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H22ClF3N2O2S/c1-20(2,3)11-18(28)26-14-5-7-15(8-6-14)30-12-19(29)27-17-9-4-13(22)10-16(17)21(23,24)25/h4-10H,11-12H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyURDMUDNYOJLMEG-UHFFFAOYSA-N
MW458.93 g/mol
LogP6.46
Rot. Bonds6

About N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 23095262) has the molecular formula C21H22ClF3N2O2S and a molecular weight of 458.93 g/mol. Its IUPAC name is N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID23095262
Molecular FormulaC21H22ClF3N2O2S
Molecular Weight458.93 g/mol
Exact Mass458.10
IUPAC NameN-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H22ClF3N2O2S/c1-20(2,3)11-18(28)26-14-5-7-15(8-6-14)30-12-19(29)27-17-9-4-13(22)10-16(17)21(23,24)25/h4-10H,11-12H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyURDMUDNYOJLMEG-UHFFFAOYSA-N
XLogP6.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.93
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22778282
N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]pentanamide
CID 22781764
N-[4-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22778284
N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19630200
2-(4-bromophenyl)sulfanyl-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 5140284
N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23098202
3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 23099959
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 3338455
N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19630279
N-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22780247
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)anilino]acetamide
CID 26437919
N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190071

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 23095262) is N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is URDMUDNYOJLMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O2S/c1-20(2,3)11-18(28)26-14-5-7-15(8-6-14)30-12-19(29)27-17-9-4-13(22)10-16(17)21(23,24)25/h4-10H,11-12H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 458.93 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23095262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).