[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone

C29H17ClF6N4O — CID 59644539

IUPAC[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C29H17ClF6N4O/c30-23-11-5-4-9-21(23)27(41)22-10-6-12-37-24(22)25-26(18-7-2-1-3-8-18)40(39-38-25)16-17-13-19(28(31,32)33)15-20(14-17)29(34,35)36/h1-15H,16H2
InChIKeyARPUKHPOSDVEDR-UHFFFAOYSA-N
MW586.92 g/mol
LogP7.98
Rot. Bonds6

About [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone

[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone (PubChem CID 59644539) has the molecular formula C29H17ClF6N4O and a molecular weight of 586.92 g/mol. Its IUPAC name is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
PubChem CID59644539
Molecular FormulaC29H17ClF6N4O
Molecular Weight586.92 g/mol
Exact Mass586.10
IUPAC Name[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C29H17ClF6N4O/c30-23-11-5-4-9-21(23)27(41)22-10-6-12-37-24(22)25-26(18-7-2-1-3-8-18)40(39-38-25)16-17-13-19(28(31,32)33)15-20(14-17)29(34,35)36/h1-15H,16H2
InChIKeyARPUKHPOSDVEDR-UHFFFAOYSA-N
XLogP7.98
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.92
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 87716231
[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-3-yltriazol-4-yl]-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone
CID 87716496
(2-chlorophenyl)-[2-[1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazol-4-yl]-3-pyridinyl]methanone
CID 69154508
(2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone
CID 69154495
5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-4-(2-chlorobenzoyl)-1,2-oxazole-3-carbaldehyde
CID 87705600
[4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 87716634
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide
CID 58673177
[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-cyclopropyltriazol-4-yl]-6-methylpyridazin-4-yl]-(2-chlorophenyl)methanone
CID 87716627
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide
CID 87716601

Frequently Asked Questions

What is the IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone (CID 59644539) is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone is O=C(c1ccccc1Cl)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1.
What is the InChIKey of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The InChIKey is ARPUKHPOSDVEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClF6N4O/c30-23-11-5-4-9-21(23)27(41)22-10-6-12-37-24(22)25-26(18-7-2-1-3-8-18)40(39-38-25)16-17-13-19(28(31,32)33)15-20(14-17)29(34,35)36/h1-15H,16H2.
What are the key properties of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone has a molecular weight of 586.92 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 59644539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).