[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate

C18H15ClF3NO4 — CID 8958786

IUPAC[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3NO4/c1-9-3-6-15(24)12(7-9)17(26)27-10(2)16(25)23-14-5-4-11(19)8-13(14)18(20,21)22/h3-8,10,24H,1-2H3,(H,23,25)/t10-/m0/s1
InChIKeyAMQJVJSCOLBVDI-JTQLQIEISA-N
MW401.77 g/mol
LogP4.56
Rot. Bonds4

About [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate

[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate (PubChem CID 8958786) has the molecular formula C18H15ClF3NO4 and a molecular weight of 401.77 g/mol. Its IUPAC name is [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
PubChem CID8958786
Molecular FormulaC18H15ClF3NO4
Molecular Weight401.77 g/mol
Exact Mass401.06
IUPAC Name[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3NO4/c1-9-3-6-15(24)12(7-9)17(26)27-10(2)16(25)23-14-5-4-11(19)8-13(14)18(20,21)22/h3-8,10,24H,1-2H3,(H,23,25)/t10-/m0/s1
InChIKeyAMQJVJSCOLBVDI-JTQLQIEISA-N
XLogP4.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 55416913
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771423
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771425
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549529
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7365903
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethylphenoxy)propanamide
CID 1019961
5-chloro-2-hydroxy-N-[4-methyl-2-(trifluoromethyl)phenyl]benzamide
CID 167603991
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310782
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate (CID 8958786) is [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1.
What is the InChIKey of [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
The InChIKey is AMQJVJSCOLBVDI-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15ClF3NO4/c1-9-3-6-15(24)12(7-9)17(26)27-10(2)16(25)23-14-5-4-11(19)8-13(14)18(20,21)22/h3-8,10,24H,1-2H3,(H,23,25)/t10-/m0/s1.
What are the key properties of [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate has a molecular weight of 401.77 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 8958786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).