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

C28H27F3N4O — CID 54584313

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cccnc1
InChIInChI=1S/C28H27F3N4O/c1-20-5-7-23(16-22(20)8-6-21-4-3-11-32-18-21)27(36)33-25-10-9-24(26(17-25)28(29,30)31)19-35-14-12-34(2)13-15-35/h3-5,7,9-11,16-18H,12-15,19H2,1-2H3,(H,33,36)
InChIKeyQAOMWMNQOYMGAR-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.81
Rot. Bonds4

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide (PubChem CID 54584313) has the molecular formula C28H27F3N4O and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide
PubChem CID54584313
Molecular FormulaC28H27F3N4O
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cccnc1
InChIInChI=1S/C28H27F3N4O/c1-20-5-7-23(16-22(20)8-6-21-4-3-11-32-18-21)27(36)33-25-10-9-24(26(17-25)28(29,30)31)19-35-14-12-34(2)13-15-35/h3-5,7,9-11,16-18H,12-15,19H2,1-2H3,(H,33,36)
InChIKeyQAOMWMNQOYMGAR-UHFFFAOYSA-N
XLogP4.81
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-(2-pyridin-3-ylethynyl)benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide (CID 54584313) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cccnc1.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide?
The InChIKey is QAOMWMNQOYMGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O/c1-20-5-7-23(16-22(20)8-6-21-4-3-11-32-18-21)27(36)33-25-10-9-24(26(17-25)28(29,30)31)19-35-14-12-34(2)13-15-35/h3-5,7,9-11,16-18H,12-15,19H2,1-2H3,(H,33,36).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide has a molecular weight of 492.55 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2-pyridin-3-ylethynyl)benzamide is sourced from PubChem (CID 54584313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).