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

C26H24F3N7O — CID 25172467

IUPACN-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C26H24F3N7O/c1-17-4-5-22(11-24(17)36-15-23(33-34-36)20-12-30-16-31-13-20)32-25(37)19-8-18(14-35-6-2-3-7-35)9-21(10-19)26(27,28)29/h4-5,8-13,15-16H,2-3,6-7,14H2,1H3,(H,32,37)
InChIKeyBDDGWKSOGXJLRE-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.90
Rot. Bonds6

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

N-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide (PubChem CID 25172467) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is N-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide
PubChem CID25172467
Molecular FormulaC26H24F3N7O
Molecular Weight507.52 g/mol
Exact Mass507.20
IUPAC NameN-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C26H24F3N7O/c1-17-4-5-22(11-24(17)36-15-23(33-34-36)20-12-30-16-31-13-20)32-25(37)19-8-18(14-35-6-2-3-7-35)9-21(10-19)26(27,28)29/h4-5,8-13,15-16H,2-3,6-7,14H2,1H3,(H,32,37)
InChIKeyBDDGWKSOGXJLRE-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide (CID 25172467) is N-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.
What is the InChIKey of N-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide?
The InChIKey is BDDGWKSOGXJLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-17-4-5-22(11-24(17)36-15-23(33-34-36)20-12-30-16-31-13-20)32-25(37)19-8-18(14-35-6-2-3-7-35)9-21(10-19)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 N-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide?
N-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)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 N-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25172467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).