2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide

C25H23F3N2O2S — CID 18905971

IUPAC2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H23F3N2O2S/c1-2-22(24(32)30-21-14-7-6-13-20(21)25(26,27)28)33-19-12-8-11-18(16-19)29-23(31)15-17-9-4-3-5-10-17/h3-14,16,22H,2,15H2,1H3,(H,29,31)(H,30,32)
InChIKeyLBSPCTXUSLZWNL-UHFFFAOYSA-N
MW472.53 g/mol
LogP6.40
Rot. Bonds8

About 2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide

2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 18905971) has the molecular formula C25H23F3N2O2S and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID18905971
Molecular FormulaC25H23F3N2O2S
Molecular Weight472.53 g/mol
Exact Mass472.14
IUPAC Name2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H23F3N2O2S/c1-2-22(24(32)30-21-14-7-6-13-20(21)25(26,27)28)33-19-12-8-11-18(16-19)29-23(31)15-17-9-4-3-5-10-17/h3-14,16,22H,2,15H2,1H3,(H,29,31)(H,30,32)
InChIKeyLBSPCTXUSLZWNL-UHFFFAOYSA-N
XLogP6.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18902515
2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18901651
N-(2-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906014
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-naphthalen-2-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906004
N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906002
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide
CID 19298709
N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906022
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide
CID 18905709

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide (CID 18905971) is 2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide is CCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is LBSPCTXUSLZWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O2S/c1-2-22(24(32)30-21-14-7-6-13-20(21)25(26,27)28)33-19-12-8-11-18(16-19)29-23(31)15-17-9-4-3-5-10-17/h3-14,16,22H,2,15H2,1H3,(H,29,31)(H,30,32).
What are the key properties of 2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide?
2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 472.53 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 18905971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).