ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate

C20H18F3N5O3 — CID 171616753

IUPACethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nnn1Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C20H18F3N5O3/c1-3-31-19(30)17-12(2)26-27-28(17)11-13-4-9-16(24-10-13)18(29)25-15-7-5-14(6-8-15)20(21,22)23/h4-10H,3,11H2,1-2H3,(H,25,29)
InChIKeyWTIRAECJBOVQHU-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.48
Rot. Bonds6

About ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate

ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate (PubChem CID 171616753) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate
PubChem CID171616753
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Nameethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nnn1Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C20H18F3N5O3/c1-3-31-19(30)17-12(2)26-27-28(17)11-13-4-9-16(24-10-13)18(29)25-15-7-5-14(6-8-15)20(21,22)23/h4-10H,3,11H2,1-2H3,(H,25,29)
InChIKeyWTIRAECJBOVQHU-UHFFFAOYSA-N
XLogP3.48
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 175554627
5-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 171616756
N-[4-(aminomethyl)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114750435
N-(4-fluorophenyl)-5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]pyridine-2-carboxamide
CID 175554588
ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate
CID 162444726
N-(4-methoxyphenyl)-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridazine-3-carboxamide
CID 41247941
ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate
CID 142688452
5-(3-methylbutylamino)-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109195665
ethyl 2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate
CID 115593424
ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate
CID 163214766
1-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 155969626
3,5-dichloro-4-ethoxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 1297495

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate (CID 171616753) is ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate is CCOC(=O)c1c(C)nnn1Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate?
The InChIKey is WTIRAECJBOVQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-3-31-19(30)17-12(2)26-27-28(17)11-13-4-9-16(24-10-13)18(29)25-15-7-5-14(6-8-15)20(21,22)23/h4-10H,3,11H2,1-2H3,(H,25,29).
What are the key properties of ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate?
ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate has a molecular weight of 433.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 171616753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).