4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide

C25H19F3N8O — CID 58366979

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cncnc5)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H19F3N8O/c1-15-3-4-17(5-23(15)36-12-22(33-34-36)18-9-29-13-30-10-18)24(37)32-20-6-19(25(26,27)28)7-21(8-20)35-11-16(2)31-14-35/h3-14H,1-2H3,(H,32,37)
InChIKeyFLALJIFMBBTJTG-UHFFFAOYSA-N
MW504.48 g/mol
LogP4.80
Rot. Bonds5

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide (PubChem CID 58366979) has the molecular formula C25H19F3N8O and a molecular weight of 504.48 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
PubChem CID58366979
Molecular FormulaC25H19F3N8O
Molecular Weight504.48 g/mol
Exact Mass504.16
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cncnc5)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H19F3N8O/c1-15-3-4-17(5-23(15)36-12-22(33-34-36)18-9-29-13-30-10-18)24(37)32-20-6-19(25(26,27)28)7-21(8-20)35-11-16(2)31-14-35/h3-14H,1-2H3,(H,32,37)
InChIKeyFLALJIFMBBTJTG-UHFFFAOYSA-N
XLogP4.80
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide (CID 58366979) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cncnc5)nn4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
The InChIKey is FLALJIFMBBTJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N8O/c1-15-3-4-17(5-23(15)36-12-22(33-34-36)18-9-29-13-30-10-18)24(37)32-20-6-19(25(26,27)28)7-21(8-20)35-11-16(2)31-14-35/h3-14H,1-2H3,(H,32,37).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide has a molecular weight of 504.48 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide is sourced from PubChem (CID 58366979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).