N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide

C22H24ClF3N2O2S — CID 18903118

IUPACN-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C22H24ClF3N2O2S/c1-3-5-9-20(29)27-15-7-6-8-16(13-15)31-19(4-2)21(30)28-18-12-14(22(24,25)26)10-11-17(18)23/h6-8,10-13,19H,3-5,9H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyBOXURSBPTKKXIR-UHFFFAOYSA-N
MW472.96 g/mol
LogP7.00
Rot. Bonds9

About N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide

N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide (PubChem CID 18903118) has the molecular formula C22H24ClF3N2O2S and a molecular weight of 472.96 g/mol. Its IUPAC name is N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
PubChem CID18903118
Molecular FormulaC22H24ClF3N2O2S
Molecular Weight472.96 g/mol
Exact Mass472.12
IUPAC NameN-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C22H24ClF3N2O2S/c1-3-5-9-20(29)27-15-7-6-8-16(13-15)31-19(4-2)21(30)28-18-12-14(22(24,25)26)10-11-17(18)23/h6-8,10-13,19H,3-5,9H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyBOXURSBPTKKXIR-UHFFFAOYSA-N
XLogP7.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.96
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903104
N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908302
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903134
4-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897010
6-[[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896290
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903101
2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18901651
4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18903001
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903130
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305767
4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18906025
N-[(E)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309799

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide (CID 18903118) is N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
The InChIKey is BOXURSBPTKKXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O2S/c1-3-5-9-20(29)27-15-7-6-8-16(13-15)31-19(4-2)21(30)28-18-12-14(22(24,25)26)10-11-17(18)23/h6-8,10-13,19H,3-5,9H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide has a molecular weight of 472.96 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 18903118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).