[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate

C16H12ClF3N2O3 — CID 8905524

IUPAC[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)ccn1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12ClF3N2O3/c1-9(25-15(24)13-8-11(17)6-7-21-13)14(23)22-12-4-2-10(3-5-12)16(18,19)20/h2-9H,1H3,(H,22,23)/t9-/m0/s1
InChIKeyDCHMEONPGWUTAX-VIFPVBQESA-N
MW372.73 g/mol
LogP3.94
Rot. Bonds4

About [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate

[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate (PubChem CID 8905524) has the molecular formula C16H12ClF3N2O3 and a molecular weight of 372.73 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate
PubChem CID8905524
Molecular FormulaC16H12ClF3N2O3
Molecular Weight372.73 g/mol
Exact Mass372.05
IUPAC Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)ccn1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12ClF3N2O3/c1-9(25-15(24)13-8-11(17)6-7-21-13)14(23)22-12-4-2-10(3-5-12)16(18,19)20/h2-9H,1H3,(H,22,23)/t9-/m0/s1
InChIKeyDCHMEONPGWUTAX-VIFPVBQESA-N
XLogP3.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
CID 8904838
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate
CID 7873087
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
CID 8854034
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
CID 8854260
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434
(2R)-N-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 7467575
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chloropyridine-2-carboxylate
CID 8904885
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55312051
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-fluorobenzoate
CID 7864203

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate (CID 8905524) is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate is C[C@H](OC(=O)c1cc(Cl)ccn1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate?
The InChIKey is DCHMEONPGWUTAX-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12ClF3N2O3/c1-9(25-15(24)13-8-11(17)6-7-21-13)14(23)22-12-4-2-10(3-5-12)16(18,19)20/h2-9H,1H3,(H,22,23)/t9-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate?
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate has a molecular weight of 372.73 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 8905524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).