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

C26H24F3N7O — CID 58366396

IUPAC4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C26H24F3N7O/c1-17-4-5-19(10-24(17)36-15-23(33-34-36)20-12-30-16-31-13-20)25(37)32-22-9-18(14-35-6-2-3-7-35)8-21(11-22)26(27,28)29/h4-5,8-13,15-16H,2-3,6-7,14H2,1H3,(H,32,37)
InChIKeyIBEDTWYTWCDUCL-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.90
Rot. Bonds6

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

4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366396) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366396
Molecular FormulaC26H24F3N7O
Molecular Weight507.52 g/mol
Exact Mass507.20
IUPAC Name4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C26H24F3N7O/c1-17-4-5-19(10-24(17)36-15-23(33-34-36)20-12-30-16-31-13-20)25(37)32-22-9-18(14-35-6-2-3-7-35)8-21(11-22)26(27,28)29/h4-5,8-13,15-16H,2-3,6-7,14H2,1H3,(H,32,37)
InChIKeyIBEDTWYTWCDUCL-UHFFFAOYSA-N
XLogP4.90
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366396) is 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.
What is the InChIKey of 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is IBEDTWYTWCDUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-17-4-5-19(10-24(17)36-15-23(33-34-36)20-12-30-16-31-13-20)25(37)32-22-9-18(14-35-6-2-3-7-35)8-21(11-22)26(27,28)29/h4-5,8-13,15-16H,2-3,6-7,14H2,1H3,(H,32,37).
What are the key properties of 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 507.52 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).