4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide

C27H27F3N6O — CID 71131551

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1nnc2ccccn12
InChIInChI=1S/C27H27F3N6O/c1-18-6-7-19(15-22(18)25-33-32-24-5-3-4-10-36(24)25)26(37)31-21-9-8-20(23(16-21)27(28,29)30)17-35-13-11-34(2)12-14-35/h3-10,15-16H,11-14,17H2,1-2H3,(H,31,37)
InChIKeyKMWMSQVJTXHAHG-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.72
Rot. Bonds5

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide (PubChem CID 71131551) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide
PubChem CID71131551
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1nnc2ccccn12
InChIInChI=1S/C27H27F3N6O/c1-18-6-7-19(15-22(18)25-33-32-24-5-3-4-10-36(24)25)26(37)31-21-9-8-20(23(16-21)27(28,29)30)17-35-13-11-34(2)12-14-35/h3-10,15-16H,11-14,17H2,1-2H3,(H,31,37)
InChIKeyKMWMSQVJTXHAHG-UHFFFAOYSA-N
XLogP4.72
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide (CID 71131551) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1nnc2ccccn12.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide?
The InChIKey is KMWMSQVJTXHAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-18-6-7-19(15-22(18)25-33-32-24-5-3-4-10-36(24)25)26(37)31-21-9-8-20(23(16-21)27(28,29)30)17-35-13-11-34(2)12-14-35/h3-10,15-16H,11-14,17H2,1-2H3,(H,31,37).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide has a molecular weight of 508.55 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzamide is sourced from PubChem (CID 71131551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).