4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide

C25H23F3N6OS — CID 58366637

IUPAC4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1
InChIInChI=1S/C25H23F3N6OS/c1-16-4-5-18(10-22(16)34-14-21(31-32-34)23-12-29-15-36-23)24(35)30-20-9-17(13-33-6-2-3-7-33)8-19(11-20)25(26,27)28/h4-5,8-12,14-15H,2-3,6-7,13H2,1H3,(H,30,35)
InChIKeyXGLDLLAMWMICCG-UHFFFAOYSA-N
MW512.56 g/mol
LogP5.57
Rot. Bonds6

About 4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide

4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide (PubChem CID 58366637) has the molecular formula C25H23F3N6OS and a molecular weight of 512.56 g/mol. Its IUPAC name is 4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
PubChem CID58366637
Molecular FormulaC25H23F3N6OS
Molecular Weight512.56 g/mol
Exact Mass512.16
IUPAC Name4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1
InChIInChI=1S/C25H23F3N6OS/c1-16-4-5-18(10-22(16)34-14-21(31-32-34)23-12-29-15-36-23)24(35)30-20-9-17(13-33-6-2-3-7-33)8-19(11-20)25(26,27)28/h4-5,8-12,14-15H,2-3,6-7,13H2,1H3,(H,30,35)
InChIKeyXGLDLLAMWMICCG-UHFFFAOYSA-N
XLogP5.57
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58367067
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25169561
4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 58366546
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 162600479
N-[3-(2-cyclopentylethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366325
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58366825
4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 118963926
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366515
1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]phenyl]ethanone
CID 58367029
3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25171011
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366431

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The IUPAC name of 4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide (CID 58366637) is 4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for 4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncs2)nn1.
What is the InChIKey of 4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The InChIKey is XGLDLLAMWMICCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6OS/c1-16-4-5-18(10-22(16)34-14-21(31-32-34)23-12-29-15-36-23)24(35)30-20-9-17(13-33-6-2-3-7-33)8-19(11-20)25(26,27)28/h4-5,8-12,14-15H,2-3,6-7,13H2,1H3,(H,30,35).
What are the key properties of 4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide?
4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide has a molecular weight of 512.56 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).