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

C32H36F3N9O2S — CID 25171219

IUPAC3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCC(N6CCN(C)CC6)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C32H36F3N9O2S/c1-20-4-5-22(14-28(20)44-19-27(39-40-44)29-18-36-31(47-29)37-21(2)45)30(46)38-24-15-23(32(33,34)35)16-26(17-24)42-8-6-25(7-9-42)43-12-10-41(3)11-13-43/h4-5,14-19,25H,6-13H2,1-3H3,(H,38,46)(H,36,37,45)
InChIKeyLBXWZAPGZCKGQN-UHFFFAOYSA-N
MW667.76 g/mol
LogP5.14
Rot. Bonds7

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

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 25171219) has the molecular formula C32H36F3N9O2S and a molecular weight of 667.76 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID25171219
Molecular FormulaC32H36F3N9O2S
Molecular Weight667.76 g/mol
Exact Mass667.27
IUPAC Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCC(N6CCN(C)CC6)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C32H36F3N9O2S/c1-20-4-5-22(14-28(20)44-19-27(39-40-44)29-18-36-31(47-29)37-21(2)45)30(46)38-24-15-23(32(33,34)35)16-26(17-24)42-8-6-25(7-9-42)43-12-10-41(3)11-13-43/h4-5,14-19,25H,6-13H2,1-3H3,(H,38,46)(H,36,37,45)
InChIKeyLBXWZAPGZCKGQN-UHFFFAOYSA-N
XLogP5.14
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.76
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide (CID 25171219) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCC(N6CCN(C)CC6)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LBXWZAPGZCKGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O2S/c1-20-4-5-22(14-28(20)44-19-27(39-40-44)29-18-36-31(47-29)37-21(2)45)30(46)38-24-15-23(32(33,34)35)16-26(17-24)42-8-6-25(7-9-42)43-12-10-41(3)11-13-43/h4-5,14-19,25H,6-13H2,1-3H3,(H,38,46)(H,36,37,45).
What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 667.76 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25171219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).