1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide

C25H17ClF6N4O — CID 58673177

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide
SMILESCN(C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C25H17ClF6N4O/c1-35(20-10-6-5-9-19(20)26)23(37)21-22(16-7-3-2-4-8-16)36(34-33-21)14-15-11-17(24(27,28)29)13-18(12-15)25(30,31)32/h2-13H,14H2,1H3
InChIKeyFXPCPYXDPSAUOP-UHFFFAOYSA-N
MW538.88 g/mol
LogP6.96
Rot. Bonds5

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide (PubChem CID 58673177) has the molecular formula C25H17ClF6N4O and a molecular weight of 538.88 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide
PubChem CID58673177
Molecular FormulaC25H17ClF6N4O
Molecular Weight538.88 g/mol
Exact Mass538.10
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide
SMILESCN(C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C25H17ClF6N4O/c1-35(20-10-6-5-9-19(20)26)23(37)21-22(16-7-3-2-4-8-16)36(34-33-21)14-15-11-17(24(27,28)29)13-18(12-15)25(30,31)32/h2-13H,14H2,1H3
InChIKeyFXPCPYXDPSAUOP-UHFFFAOYSA-N
XLogP6.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.88
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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]-N-methoxy-N-methyl-5-pyridin-3-yltriazole-4-carboxamide
CID 86601237
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone
CID 59644536
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 59644539
1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 73087412
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 10311263
4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde
CID 10290025
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]-5-(dimethylamino)triazole-4-carboxylic acid
CID 87892708
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 58673129

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide (CID 58673177) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide is CN(C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1)c1ccccc1Cl.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide?
The InChIKey is FXPCPYXDPSAUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF6N4O/c1-35(20-10-6-5-9-19(20)26)23(37)21-22(16-7-3-2-4-8-16)36(34-33-21)14-15-11-17(24(27,28)29)13-18(12-15)25(30,31)32/h2-13H,14H2,1H3.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide has a molecular weight of 538.88 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 58673177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).