1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide

C21H17ClF7N5O — CID 10239445

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide
SMILESCN(C)c1c(C(=O)NCc2ccc(F)cc2Cl)nnn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17ClF7N5O/c1-33(2)19-17(18(35)30-9-12-3-4-15(23)8-16(12)22)31-32-34(19)10-11-5-13(20(24,25)26)7-14(6-11)21(27,28)29/h3-8H,9-10H2,1-2H3,(H,30,35)
InChIKeyAVTYNGGEPXXCLD-UHFFFAOYSA-N
MW523.84 g/mol
LogP5.15
Rot. Bonds6

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide (PubChem CID 10239445) has the molecular formula C21H17ClF7N5O and a molecular weight of 523.84 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide
PubChem CID10239445
Molecular FormulaC21H17ClF7N5O
Molecular Weight523.84 g/mol
Exact Mass523.10
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide
SMILESCN(C)c1c(C(=O)NCc2ccc(F)cc2Cl)nnn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17ClF7N5O/c1-33(2)19-17(18(35)30-9-12-3-4-15(23)8-16(12)22)31-32-34(19)10-11-5-13(20(24,25)26)7-14(6-11)21(27,28)29/h3-8H,9-10H2,1-2H3,(H,30,35)
InChIKeyAVTYNGGEPXXCLD-UHFFFAOYSA-N
XLogP5.15
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.84
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide
CID 87716601
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 10311263
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid
CID 87892708
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide
CID 58673177
1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101257
tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
CID 10129334
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide
CID 58673136
5-N-[(2-chloro-4-fluorophenyl)methyl]-3-N,3-N,2-trimethyl-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 68881463
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide
CID 58673168
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide
CID 58673174
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)sulfonyl-N-methyl-5-pyridin-4-yltriazole-4-carboxamide
CID 58673118
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)benzamide
CID 59913441

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide (CID 10239445) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide is CN(C)c1c(C(=O)NCc2ccc(F)cc2Cl)nnn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide?
The InChIKey is AVTYNGGEPXXCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF7N5O/c1-33(2)19-17(18(35)30-9-12-3-4-15(23)8-16(12)22)31-32-34(19)10-11-5-13(20(24,25)26)7-14(6-11)21(27,28)29/h3-8H,9-10H2,1-2H3,(H,30,35).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide has a molecular weight of 523.84 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide is sourced from PubChem (CID 10239445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).