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

C31H34F3N9O2S — CID 58366638

IUPAC4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)CN3CCCC3)s2)nn1
InChIInChI=1S/C31H34F3N9O2S/c1-20-5-6-21(29(45)36-23-14-22(31(32,33)34)15-24(16-23)42-11-9-40(2)10-12-42)13-26(20)43-18-25(38-39-43)27-17-35-30(46-27)37-28(44)19-41-7-3-4-8-41/h5-6,13-18H,3-4,7-12,19H2,1-2H3,(H,36,45)(H,35,37,44)
InChIKeyQJZZCTKIRKLJJP-UHFFFAOYSA-N
MW653.74 g/mol
LogP4.76
Rot. Bonds8

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

4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide (PubChem CID 58366638) has the molecular formula C31H34F3N9O2S and a molecular weight of 653.74 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide
PubChem CID58366638
Molecular FormulaC31H34F3N9O2S
Molecular Weight653.74 g/mol
Exact Mass653.25
IUPAC Name4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)CN3CCCC3)s2)nn1
InChIInChI=1S/C31H34F3N9O2S/c1-20-5-6-21(29(45)36-23-14-22(31(32,33)34)15-24(16-23)42-11-9-40(2)10-12-42)13-26(20)43-18-25(38-39-43)27-17-35-30(46-27)37-28(44)19-41-7-3-4-8-41/h5-6,13-18H,3-4,7-12,19H2,1-2H3,(H,36,45)(H,35,37,44)
InChIKeyQJZZCTKIRKLJJP-UHFFFAOYSA-N
XLogP4.76
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.74
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide (CID 58366638) is 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC(=O)CN3CCCC3)s2)nn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The InChIKey is QJZZCTKIRKLJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N9O2S/c1-20-5-6-21(29(45)36-23-14-22(31(32,33)34)15-24(16-23)42-11-9-40(2)10-12-42)13-26(20)43-18-25(38-39-43)27-17-35-30(46-27)37-28(44)19-41-7-3-4-8-41/h5-6,13-18H,3-4,7-12,19H2,1-2H3,(H,36,45)(H,35,37,44).
What are the key properties of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide has a molecular weight of 653.74 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 58366638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).