ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate

C23H19F3N4O3 — CID 155422033

IUPACethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1cc2ccc(C(F)(F)F)cc2cn1
InChIInChI=1S/C23H19F3N4O3/c1-3-33-22(31)20-21(30(29-28-20)13-14-4-8-18(32-2)9-5-14)19-11-15-6-7-17(23(24,25)26)10-16(15)12-27-19/h4-12H,3,13H2,1-2H3
InChIKeyKKRWKFMOMHMFLP-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.75
Rot. Bonds6

About ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate

ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate (PubChem CID 155422033) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate
PubChem CID155422033
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Nameethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1cc2ccc(C(F)(F)F)cc2cn1
InChIInChI=1S/C23H19F3N4O3/c1-3-33-22(31)20-21(30(29-28-20)13-14-4-8-18(32-2)9-5-14)19-11-15-6-7-17(23(24,25)26)10-16(15)12-27-19/h4-12H,3,13H2,1-2H3
InChIKeyKKRWKFMOMHMFLP-UHFFFAOYSA-N
XLogP4.75
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate (CID 155422033) is ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1cc2ccc(C(F)(F)F)cc2cn1.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate?
The InChIKey is KKRWKFMOMHMFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c1-3-33-22(31)20-21(30(29-28-20)13-14-4-8-18(32-2)9-5-14)19-11-15-6-7-17(23(24,25)26)10-16(15)12-27-19/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate?
ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate has a molecular weight of 456.42 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)methyl]-5-[7-(trifluoromethyl)isoquinolin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 155422033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).