N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide

C25H22ClF3N2O3S — CID 18905709

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)COc2ccccc2)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C25H22ClF3N2O3S/c1-2-22(24(33)31-21-12-11-16(26)13-20(21)25(27,28)29)35-19-10-6-7-17(14-19)30-23(32)15-34-18-8-4-3-5-9-18/h3-14,22H,2,15H2,1H3,(H,30,32)(H,31,33)
InChIKeyGLWMOTPANWYZDX-UHFFFAOYSA-N
MW522.98 g/mol
LogP6.89
Rot. Bonds9

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide (PubChem CID 18905709) has the molecular formula C25H22ClF3N2O3S and a molecular weight of 522.98 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide
PubChem CID18905709
Molecular FormulaC25H22ClF3N2O3S
Molecular Weight522.98 g/mol
Exact Mass522.10
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)COc2ccccc2)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C25H22ClF3N2O3S/c1-2-22(24(33)31-21-12-11-16(26)13-20(21)25(27,28)29)35-19-10-6-7-17(14-19)30-23(32)15-34-18-8-4-3-5-9-18/h3-14,22H,2,15H2,1H3,(H,30,32)(H,31,33)
InChIKeyGLWMOTPANWYZDX-UHFFFAOYSA-N
XLogP6.89
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.98
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18902515
3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18905739
2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18905971
2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18901651
N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905421
N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308934
ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18905713
N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308358
N-(2-chlorophenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 18905544
2-(4-chlorophenyl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 43876067
N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903104
2-(4-chlorophenoxy)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 1352117

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide (CID 18905709) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=O)COc2ccccc2)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide?
The InChIKey is GLWMOTPANWYZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O3S/c1-2-22(24(33)31-21-12-11-16(26)13-20(21)25(27,28)29)35-19-10-6-7-17(14-19)30-23(32)15-34-18-8-4-3-5-9-18/h3-14,22H,2,15H2,1H3,(H,30,32)(H,31,33).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide has a molecular weight of 522.98 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 18905709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).