3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C25H21F3N6O — CID 158599584

IUPAC3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(CC3CC3)c2)nn1
InChIInChI=1S/C25H21F3N6O/c1-15-2-5-18(24(35)31-23-11-20(6-7-30-23)25(26,27)28)10-22(15)34-14-21(32-33-34)19-9-17(12-29-13-19)8-16-3-4-16/h2,5-7,9-14,16H,3-4,8H2,1H3,(H,30,31,35)
InChIKeyHVLVUFPQGQNINF-UHFFFAOYSA-N
MW478.48 g/mol
LogP5.26
Rot. Bonds6

About 3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 158599584) has the molecular formula C25H21F3N6O and a molecular weight of 478.48 g/mol. Its IUPAC name is 3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID158599584
Molecular FormulaC25H21F3N6O
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(CC3CC3)c2)nn1
InChIInChI=1S/C25H21F3N6O/c1-15-2-5-18(24(35)31-23-11-20(6-7-30-23)25(26,27)28)10-22(15)34-14-21(32-33-34)19-9-17(12-29-13-19)8-16-3-4-16/h2,5-7,9-14,16H,3-4,8H2,1H3,(H,30,31,35)
InChIKeyHVLVUFPQGQNINF-UHFFFAOYSA-N
XLogP5.26
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 53465169
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(oxan-4-ylmethyl)-3-pyridinyl]triazol-1-yl]benzamide
CID 159875428
4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 58366546
3,4-dimethyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 70790724
4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 25170190
N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(2-fluoroethylamino)-3-pyridinyl]triazol-1-yl]-4-methylbenzamide
CID 53464656
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-pyrimidin-5-yltriazol-1-yl)benzamide
CID 58366979
N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366573
N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366679
N-[3-(2-cyclopentylethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366325
4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
CID 58366637
N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 58367032

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 158599584) is 3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(CC3CC3)c2)nn1.
What is the InChIKey of 3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is HVLVUFPQGQNINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O/c1-15-2-5-18(24(35)31-23-11-20(6-7-30-23)25(26,27)28)10-22(15)34-14-21(32-33-34)19-9-17(12-29-13-19)8-16-3-4-16/h2,5-7,9-14,16H,3-4,8H2,1H3,(H,30,31,35).
What are the key properties of 3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 478.48 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(cyclopropylmethyl)-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 158599584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).