2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide

C25H22ClF3N2O2S — CID 18902515

IUPAC2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H22ClF3N2O2S/c1-2-22(24(33)31-21-9-4-3-8-20(21)25(27,28)29)34-19-7-5-6-18(15-19)30-23(32)14-16-10-12-17(26)13-11-16/h3-13,15,22H,2,14H2,1H3,(H,30,32)(H,31,33)
InChIKeyYWQKRGFQBGTLCD-UHFFFAOYSA-N
MW506.98 g/mol
LogP7.05
Rot. Bonds8

About 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide

2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 18902515) has the molecular formula C25H22ClF3N2O2S and a molecular weight of 506.98 g/mol. Its IUPAC name is 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID18902515
Molecular FormulaC25H22ClF3N2O2S
Molecular Weight506.98 g/mol
Exact Mass506.10
IUPAC Name2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H22ClF3N2O2S/c1-2-22(24(33)31-21-9-4-3-8-20(21)25(27,28)29)34-19-7-5-6-18(15-19)30-23(32)14-16-10-12-17(26)13-11-16/h3-13,15,22H,2,14H2,1H3,(H,30,32)(H,31,33)
InChIKeyYWQKRGFQBGTLCD-UHFFFAOYSA-N
XLogP7.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.98
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
2-(4-chlorophenyl)sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 43876067
N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
CID 18902519
N-(2-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906014
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide
CID 18905709
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)butanamide
CID 18902551
N-naphthalen-1-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906005
4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18906025
N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
CID 18902585

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide (CID 18902515) is 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide is CCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is YWQKRGFQBGTLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O2S/c1-2-22(24(33)31-21-9-4-3-8-20(21)25(27,28)29)34-19-7-5-6-18(15-19)30-23(32)14-16-10-12-17(26)13-11-16/h3-13,15,22H,2,14H2,1H3,(H,30,32)(H,31,33).
What are the key properties of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 506.98 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 18902515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).