1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride

C21H20Cl2F3N5O — CID 143753594

IUPAC1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)Nc2ccc3c(c2)CCNC3)nnn1Cc1ccc(C(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C21H19ClF3N5O.ClH/c1-12-19(20(31)27-16-4-3-15-10-26-7-6-14(15)9-16)28-29-30(12)11-13-2-5-17(18(22)8-13)21(23,24)25;/h2-5,8-9,26H,6-7,10-11H2,1H3,(H,27,31);1H
InChIKeyVMOPAQOEQBZGBC-UHFFFAOYSA-N
MW486.33 g/mol
LogP4.63
Rot. Bonds4

About 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride

1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride (PubChem CID 143753594) has the molecular formula C21H20Cl2F3N5O and a molecular weight of 486.33 g/mol. Its IUPAC name is 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride
PubChem CID143753594
Molecular FormulaC21H20Cl2F3N5O
Molecular Weight486.33 g/mol
Exact Mass485.10
IUPAC Name1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)Nc2ccc3c(c2)CCNC3)nnn1Cc1ccc(C(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C21H19ClF3N5O.ClH/c1-12-19(20(31)27-16-4-3-15-10-26-7-6-14(15)9-16)28-29-30(12)11-13-2-5-17(18(22)8-13)21(23,24)25;/h2-5,8-9,26H,6-7,10-11H2,1H3,(H,27,31);1H
InChIKeyVMOPAQOEQBZGBC-UHFFFAOYSA-N
XLogP4.63
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride (CID 143753594) is 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride is Cc1c(C(=O)Nc2ccc3c(c2)CCNC3)nnn1Cc1ccc(C(F)(F)F)c(Cl)c1.Cl.
What is the InChIKey of 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride?
The InChIKey is VMOPAQOEQBZGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O.ClH/c1-12-19(20(31)27-16-4-3-15-10-26-7-6-14(15)9-16)28-29-30(12)11-13-2-5-17(18(22)8-13)21(23,24)25;/h2-5,8-9,26H,6-7,10-11H2,1H3,(H,27,31);1H.
What are the key properties of 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride?
1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride has a molecular weight of 486.33 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 143753594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).