N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide

C20H16F6N4O — CID 58673121

IUPACN-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C20H16F6N4O/c1-29(10-13-5-3-2-4-6-13)18(31)17-12-30(28-27-17)11-14-7-15(19(21,22)23)9-16(8-14)20(24,25)26/h2-9,12H,10-11H2,1H3
InChIKeyMQWXAHSEGDCKFQ-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.64
Rot. Bonds5

About N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide

N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide (PubChem CID 58673121) has the molecular formula C20H16F6N4O and a molecular weight of 442.36 g/mol. Its IUPAC name is N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide
PubChem CID58673121
Molecular FormulaC20H16F6N4O
Molecular Weight442.36 g/mol
Exact Mass442.12
IUPAC NameN-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C20H16F6N4O/c1-29(10-13-5-3-2-4-6-13)18(31)17-12-30(28-27-17)11-14-7-15(19(21,22)23)9-16(8-14)20(24,25)26/h2-9,12H,10-11H2,1H3
InChIKeyMQWXAHSEGDCKFQ-UHFFFAOYSA-N
XLogP4.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide (CID 58673121) is N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide is CN(Cc1ccccc1)C(=O)c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1.
What is the InChIKey of N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide?
The InChIKey is MQWXAHSEGDCKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O/c1-29(10-13-5-3-2-4-6-13)18(31)17-12-30(28-27-17)11-14-7-15(19(21,22)23)9-16(8-14)20(24,25)26/h2-9,12H,10-11H2,1H3.
What are the key properties of N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide?
N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide has a molecular weight of 442.36 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 58673121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).