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

C25H16ClF7N4O — CID 87716601

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C25H16ClF7N4O/c26-20-11-19(27)7-6-16(20)12-34-23(38)21-22(15-4-2-1-3-5-15)37(36-35-21)13-14-8-17(24(28,29)30)10-18(9-14)25(31,32)33/h1-11H,12-13H2,(H,34,38)
InChIKeyRPQJWNXFQINESQ-UHFFFAOYSA-N
MW556.87 g/mol
LogP6.75
Rot. Bonds6

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

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide (PubChem CID 87716601) has the molecular formula C25H16ClF7N4O and a molecular weight of 556.87 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide
PubChem CID87716601
Molecular FormulaC25H16ClF7N4O
Molecular Weight556.87 g/mol
Exact Mass556.09
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C25H16ClF7N4O/c26-20-11-19(27)7-6-16(20)12-34-23(38)21-22(15-4-2-1-3-5-15)37(36-35-21)13-14-8-17(24(28,29)30)10-18(9-14)25(31,32)33/h1-11H,12-13H2,(H,34,38)
InChIKeyRPQJWNXFQINESQ-UHFFFAOYSA-N
XLogP6.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.87
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide
CID 10239445
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]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide
CID 58673177
1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 73087412
[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-[[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]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone
CID 162580483
5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-4-(2-chlorobenzoyl)-1,2-oxazole-3-carbaldehyde
CID 87705600
5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 7385903
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 58673129
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-oxidopyridin-1-ium-4-yl)triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 11534520

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide (CID 87716601) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide is O=C(NCc1ccc(F)cc1Cl)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide?
The InChIKey is RPQJWNXFQINESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF7N4O/c26-20-11-19(27)7-6-16(20)12-34-23(38)21-22(15-4-2-1-3-5-15)37(36-35-21)13-14-8-17(24(28,29)30)10-18(9-14)25(31,32)33/h1-11H,12-13H2,(H,34,38).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide has a molecular weight of 556.87 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 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-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 87716601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).