methyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate

C18H14ClF3N6O3 — CID 164897237

IUPACmethyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C(C)C(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)n(-c2ncccn2)n1
InChIInChI=1S/C18H14ClF3N6O3/c1-9(15(29)25-12-7-10(18(20,21)22)6-11(19)8-12)14-26-13(16(30)31-2)27-28(14)17-23-4-3-5-24-17/h3-9H,1-2H3,(H,25,29)
InChIKeyXIYRWISUOKPNMV-UHFFFAOYSA-N
MW454.80 g/mol
LogP3.26
Rot. Bonds5

About methyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate

methyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 164897237) has the molecular formula C18H14ClF3N6O3 and a molecular weight of 454.80 g/mol. Its IUPAC name is methyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID164897237
Molecular FormulaC18H14ClF3N6O3
Molecular Weight454.80 g/mol
Exact Mass454.08
IUPAC Namemethyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C(C)C(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)n(-c2ncccn2)n1
InChIInChI=1S/C18H14ClF3N6O3/c1-9(15(29)25-12-7-10(18(20,21)22)6-11(19)8-12)14-26-13(16(30)31-2)27-28(14)17-23-4-3-5-24-17/h3-9H,1-2H3,(H,25,29)
InChIKeyXIYRWISUOKPNMV-UHFFFAOYSA-N
XLogP3.26
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.80
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methyl-2-sulfanylbutanamide
CID 107036182
4-[3-chloro-5-(trifluoromethyl)phenyl]-N-propan-2-yl-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 87295556
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 116700746
5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide
CID 162507083
(2S)-2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]pentanamide
CID 107570754
ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721596
5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide
CID 162507073
4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 116699614
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
CID 116700994
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2458718
N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 170226932
2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 103268224

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate (CID 164897237) is methyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(C(C)C(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)n(-c2ncccn2)n1.
What is the InChIKey of methyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is XIYRWISUOKPNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N6O3/c1-9(15(29)25-12-7-10(18(20,21)22)6-11(19)8-12)14-26-13(16(30)31-2)27-28(14)17-23-4-3-5-24-17/h3-9H,1-2H3,(H,25,29).
What are the key properties of methyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate?
methyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 454.80 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 164897237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).