[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate

C15H12ClF3N4O3 — CID 42893106

IUPAC[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
SMILESCC(OC(=O)c1nccnc1N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H12ClF3N4O3/c1-7(26-14(25)11-12(20)22-5-4-21-11)13(24)23-8-2-3-10(16)9(6-8)15(17,18)19/h2-7H,1H3,(H2,20,22)(H,23,24)
InChIKeyQVIIDRJLBXODHV-UHFFFAOYSA-N
MW388.73 g/mol
LogP2.91
Rot. Bonds4

About [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate

[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate (PubChem CID 42893106) has the molecular formula C15H12ClF3N4O3 and a molecular weight of 388.73 g/mol. Its IUPAC name is [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
PubChem CID42893106
Molecular FormulaC15H12ClF3N4O3
Molecular Weight388.73 g/mol
Exact Mass388.06
IUPAC Name[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
SMILESCC(OC(=O)c1nccnc1N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H12ClF3N4O3/c1-7(26-14(25)11-12(20)22-5-4-21-11)13(24)23-8-2-3-10(16)9(6-8)15(17,18)19/h2-7H,1H3,(H2,20,22)(H,23,24)
InChIKeyQVIIDRJLBXODHV-UHFFFAOYSA-N
XLogP2.91
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate
CID 18270404
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 41104835
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 16524369
(2S)-2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119263846
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
[(2R)-1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 7274835
propan-2-yl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 51062424
[1-[4-chloro-3-(trifluoromethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
CID 175343547
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 46625048
[(2R)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 42393276
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 43245822
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 46601417

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate (CID 42893106) is [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate is CC(OC(=O)c1nccnc1N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate?
The InChIKey is QVIIDRJLBXODHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O3/c1-7(26-14(25)11-12(20)22-5-4-21-11)13(24)23-8-2-3-10(16)9(6-8)15(17,18)19/h2-7H,1H3,(H2,20,22)(H,23,24).
What are the key properties of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate?
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate has a molecular weight of 388.73 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 42893106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).