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

C26H26F3N7OS — CID 58366314

IUPAC4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]benzamide
SMILESCc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C26H26F3N7OS/c1-16-4-5-18(10-23(16)36-15-22(32-33-36)24-14-30-17(2)38-24)25(37)31-20-11-19(26(27,28)29)12-21(13-20)35-8-6-34(3)7-9-35/h4-5,10-15H,6-9H2,1-3H3,(H,31,37)
InChIKeyZVKKTRNXFWAIBU-UHFFFAOYSA-N
MW541.60 g/mol
LogP5.03
Rot. Bonds5

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

4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]benzamide (PubChem CID 58366314) has the molecular formula C26H26F3N7OS and a molecular weight of 541.60 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-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-methyl-1,3-thiazol-5-yl)triazol-1-yl]benzamide
PubChem CID58366314
Molecular FormulaC26H26F3N7OS
Molecular Weight541.60 g/mol
Exact Mass541.19
IUPAC Name4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]benzamide
SMILESCc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C26H26F3N7OS/c1-16-4-5-18(10-23(16)36-15-22(32-33-36)24-14-30-17(2)38-24)25(37)31-20-11-19(26(27,28)29)12-21(13-20)35-8-6-34(3)7-9-35/h4-5,10-15H,6-9H2,1-3H3,(H,31,37)
InChIKeyZVKKTRNXFWAIBU-UHFFFAOYSA-N
XLogP5.03
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-methyl-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-methyl-1,3-thiazol-5-yl)triazol-1-yl]benzamide (CID 58366314) is 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-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-methyl-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-methyl-1,3-thiazol-5-yl)triazol-1-yl]benzamide is Cc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The InChIKey is ZVKKTRNXFWAIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7OS/c1-16-4-5-18(10-23(16)36-15-22(32-33-36)24-14-30-17(2)38-24)25(37)31-20-11-19(26(27,28)29)12-21(13-20)35-8-6-34(3)7-9-35/h4-5,10-15H,6-9H2,1-3H3,(H,31,37).
What are the key properties of 4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]benzamide?
4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]benzamide has a molecular weight of 541.60 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-methyl-1,3-thiazol-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).