3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one

C21H13F6N5O — CID 151343269

IUPAC3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1
InChIInChI=1S/C21H13F6N5O/c22-20(23,24)14-8-12(9-15(10-14)21(25,26)27)11-32-18(13-3-6-28-7-4-13)17(30-31-32)16-2-1-5-29-19(16)33/h1-10H,11H2,(H,29,33)
InChIKeyOKXRIKLXLUALIF-UHFFFAOYSA-N
MW465.36 g/mol
LogP4.78
Rot. Bonds4

About 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one

3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one (PubChem CID 151343269) has the molecular formula C21H13F6N5O and a molecular weight of 465.36 g/mol. Its IUPAC name is 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one
PubChem CID151343269
Molecular FormulaC21H13F6N5O
Molecular Weight465.36 g/mol
Exact Mass465.10
IUPAC Name3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1
InChIInChI=1S/C21H13F6N5O/c22-20(23,24)14-8-12(9-15(10-14)21(25,26)27)11-32-18(13-3-6-28-7-4-13)17(30-31-32)16-2-1-5-29-19(16)33/h1-10H,11H2,(H,29,33)
InChIKeyOKXRIKLXLUALIF-UHFFFAOYSA-N
XLogP4.78
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone
CID 87716347
3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine
CID 87705436
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyl-4-(1-phenyl-4,5-dihydroimidazol-2-yl)triazole
CID 87716285
[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]-5-pyridin-3-yltriazole-4-carbaldehyde
CID 90741104
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)sulfonyl-N-methyl-5-pyridin-4-yltriazole-4-carboxamide
CID 58673118
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 87716231
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2-chlorophenyl)-1,2-oxazol-4-yl]methanone
CID 87705496
[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 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one (CID 151343269) is 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one is O=c1[nH]cccc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1.
What is the InChIKey of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one?
The InChIKey is OKXRIKLXLUALIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N5O/c22-20(23,24)14-8-12(9-15(10-14)21(25,26)27)11-32-18(13-3-6-28-7-4-13)17(30-31-32)16-2-1-5-29-19(16)33/h1-10H,11H2,(H,29,33).
What are the key properties of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one?
3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one has a molecular weight of 465.36 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 151343269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).