4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide

C31H36F3N9OS — CID 58366535

IUPAC4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCC(N6CCN(C)CC6)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C31H36F3N9OS/c1-20-4-5-21(14-27(20)43-19-26(38-39-43)28-18-36-30(35-2)45-28)29(44)37-23-15-22(31(32,33)34)16-25(17-23)41-8-6-24(7-9-41)42-12-10-40(3)11-13-42/h4-5,14-19,24H,6-13H2,1-3H3,(H,35,36)(H,37,44)
InChIKeyBFKOKOJPDFNCEY-UHFFFAOYSA-N
MW639.75 g/mol
LogP5.23
Rot. Bonds7

About 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366535) has the molecular formula C31H36F3N9OS and a molecular weight of 639.75 g/mol. Its IUPAC name is 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366535
Molecular FormulaC31H36F3N9OS
Molecular Weight639.75 g/mol
Exact Mass639.27
IUPAC Name4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCC(N6CCN(C)CC6)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C31H36F3N9OS/c1-20-4-5-21(14-27(20)43-19-26(38-39-43)28-18-36-30(35-2)45-28)29(44)37-23-15-22(31(32,33)34)16-25(17-23)41-8-6-24(7-9-41)42-12-10-40(3)11-13-42/h4-5,14-19,24H,6-13H2,1-3H3,(H,35,36)(H,37,44)
InChIKeyBFKOKOJPDFNCEY-UHFFFAOYSA-N
XLogP5.23
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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N-(3-isopropyl-5-(4-methyl-1H-imidazol-1-yl)phenyl)-4-methyl-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
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CID 162647490

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide (CID 58366535) is 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide is CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCC(N6CCN(C)CC6)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BFKOKOJPDFNCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N9OS/c1-20-4-5-21(14-27(20)43-19-26(38-39-43)28-18-36-30(35-2)45-28)29(44)37-23-15-22(31(32,33)34)16-25(17-23)41-8-6-24(7-9-41)42-12-10-40(3)11-13-42/h4-5,14-19,24H,6-13H2,1-3H3,(H,35,36)(H,37,44).
What are the key properties of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 639.75 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).