[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

C15H12ClF3N2O3 — CID 9310782

IUPAC[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc[nH]1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O3/c1-8(24-14(23)12-3-2-6-20-12)13(22)21-11-5-4-9(16)7-10(11)15(17,18)19/h2-8,20H,1H3,(H,21,22)/t8-/m0/s1
InChIKeySJWDBCNGMIKQQK-QMMMGPOBSA-N
MW360.72 g/mol
LogP3.87
Rot. Bonds4

About [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (PubChem CID 9310782) has the molecular formula C15H12ClF3N2O3 and a molecular weight of 360.72 g/mol. Its IUPAC name is [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
PubChem CID9310782
Molecular FormulaC15H12ClF3N2O3
Molecular Weight360.72 g/mol
Exact Mass360.05
IUPAC Name[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc[nH]1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O3/c1-8(24-14(23)12-3-2-6-20-12)13(22)21-11-5-4-9(16)7-10(11)15(17,18)19/h2-8,20H,1H3,(H,21,22)/t8-/m0/s1
InChIKeySJWDBCNGMIKQQK-QMMMGPOBSA-N
XLogP3.87
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545630
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 55416913
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958786
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 55417837
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8548513
(2S)-2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 22690588
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310800
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-methoxyphenoxy)propanamide
CID 2202420
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103603473
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738294
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55420130
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79195644

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (CID 9310782) is [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is C[C@H](OC(=O)c1ccc[nH]1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is SJWDBCNGMIKQQK-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12ClF3N2O3/c1-8(24-14(23)12-3-2-6-20-12)13(22)21-11-5-4-9(16)7-10(11)15(17,18)19/h2-8,20H,1H3,(H,21,22)/t8-/m0/s1.
What are the key properties of [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 360.72 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9310782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).