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

C27H24ClF3N4O — CID 134142284

IUPAC4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cccnc4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H24ClF3N4O/c1-34-11-13-35(14-12-34)18-22-6-8-23(16-24(22)27(29,30)31)33-26(36)21-7-9-25(28)20(15-21)5-4-19-3-2-10-32-17-19/h2-3,6-10,15-17H,11-14,18H2,1H3,(H,33,36)
InChIKeyAPOGETOZKWKWKW-UHFFFAOYSA-N
MW512.96 g/mol
LogP5.15
Rot. Bonds4

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

4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide (PubChem CID 134142284) has the molecular formula C27H24ClF3N4O and a molecular weight of 512.96 g/mol. Its IUPAC name is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide
PubChem CID134142284
Molecular FormulaC27H24ClF3N4O
Molecular Weight512.96 g/mol
Exact Mass512.16
IUPAC Name4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cccnc4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H24ClF3N4O/c1-34-11-13-35(14-12-34)18-22-6-8-23(16-24(22)27(29,30)31)33-26(36)21-7-9-25(28)20(15-21)5-4-19-3-2-10-32-17-19/h2-3,6-10,15-17H,11-14,18H2,1H3,(H,33,36)
InChIKeyAPOGETOZKWKWKW-UHFFFAOYSA-N
XLogP5.15
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.96
LogP ≤ 55.15
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-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide?
The IUPAC name of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide (CID 134142284) is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide?
The canonical SMILES for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cccnc4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide?
The InChIKey is APOGETOZKWKWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O/c1-34-11-13-35(14-12-34)18-22-6-8-23(16-24(22)27(29,30)31)33-26(36)21-7-9-25(28)20(15-21)5-4-19-3-2-10-32-17-19/h2-3,6-10,15-17H,11-14,18H2,1H3,(H,33,36).
What are the key properties of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide?
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide has a molecular weight of 512.96 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide is sourced from PubChem (CID 134142284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).