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

C32H35F3N8O — CID 25170190

IUPAC4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1
InChIInChI=1S/C32H35F3N8O/c1-22-5-6-24(31(44)37-27-14-23(20-41-7-3-4-8-41)13-26(17-27)32(33,34)35)16-30(22)43-21-29(38-39-43)25-15-28(19-36-18-25)42-11-9-40(2)10-12-42/h5-6,13-19,21H,3-4,7-12,20H2,1-2H3,(H,37,44)
InChIKeyGIXPBCFEEPKOFD-UHFFFAOYSA-N
MW604.68 g/mol
LogP5.26
Rot. Bonds7

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

4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 25170190) has the molecular formula C32H35F3N8O and a molecular weight of 604.68 g/mol. Its IUPAC name is 4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID25170190
Molecular FormulaC32H35F3N8O
Molecular Weight604.68 g/mol
Exact Mass604.29
IUPAC Name4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCN(C)CC3)c2)nn1
InChIInChI=1S/C32H35F3N8O/c1-22-5-6-24(31(44)37-27-14-23(20-41-7-3-4-8-41)13-26(17-27)32(33,34)35)16-30(22)43-21-29(38-39-43)25-15-28(19-36-18-25)42-11-9-40(2)10-12-42/h5-6,13-19,21H,3-4,7-12,20H2,1-2H3,(H,37,44)
InChIKeyGIXPBCFEEPKOFD-UHFFFAOYSA-N
XLogP5.26
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.68
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)triazol-1-yl]benzamide
CID 58366637
4-methyl-3-(4-pyridin-3-yltriazol-1-yl)-N-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 58366546
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
4-methyl-3-[4-(5-pyrrolidin-1-yl-3-pyridinyl)triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 53465169
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
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-[5-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]triazol-1-yl]benzamide
CID 53465240
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25169561
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
N-[3-(2-cyclopentylethyl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366325
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-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366573
N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyridin-3-yltriazol-1-yl)pyridine-3-carboxamide
CID 90335018

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 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) is 4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-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(-c2cncc(N3CCN(C)CC3)c2)nn1.
What is the InChIKey of 4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GIXPBCFEEPKOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O/c1-22-5-6-24(31(44)37-27-14-23(20-41-7-3-4-8-41)13-26(17-27)32(33,34)35)16-30(22)43-21-29(38-39-43)25-15-28(19-36-18-25)42-11-9-40(2)10-12-42/h5-6,13-19,21H,3-4,7-12,20H2,1-2H3,(H,37,44).
What are the key properties of 4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 604.68 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25170190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).