4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1,7-naphthyridin-5-yl)ethynyl]benzamide

C31H28F3N5O — CID 155817016

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1,7-naphthyridin-5-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ncccc12
InChIInChI=1S/C31H28F3N5O/c1-21-5-6-23(16-22(21)7-8-24-18-35-19-29-27(24)4-3-11-36-29)30(40)37-26-10-9-25(28(17-26)31(32,33)34)20-39-14-12-38(2)13-15-39/h3-6,9-11,16-19H,12-15,20H2,1-2H3,(H,37,40)
InChIKeyUHZAKLGSRFIJQL-UHFFFAOYSA-N
MW543.59 g/mol
LogP5.36
Rot. Bonds4

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1,7-naphthyridin-5-yl)ethynyl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1,7-naphthyridin-5-yl)ethynyl]benzamide (PubChem CID 155817016) has the molecular formula C31H28F3N5O and a molecular weight of 543.59 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1,7-naphthyridin-5-yl)ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1,7-naphthyridin-5-yl)ethynyl]benzamide
PubChem CID155817016
Molecular FormulaC31H28F3N5O
Molecular Weight543.59 g/mol
Exact Mass543.22
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1,7-naphthyridin-5-yl)ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ncccc12
InChIInChI=1S/C31H28F3N5O/c1-21-5-6-23(16-22(21)7-8-24-18-35-19-29-27(24)4-3-11-36-29)30(40)37-26-10-9-25(28(17-26)31(32,33)34)20-39-14-12-38(2)13-15-39/h3-6,9-11,16-19H,12-15,20H2,1-2H3,(H,37,40)
InChIKeyUHZAKLGSRFIJQL-UHFFFAOYSA-N
XLogP5.36
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,7-naphthyridin-5-yl)ethynyl]benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1,7-naphthyridin-5-yl)ethynyl]benzamide (CID 155817016) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1,7-naphthyridin-5-yl)ethynyl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1,7-naphthyridin-5-yl)ethynyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1,7-naphthyridin-5-yl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ncccc12.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1,7-naphthyridin-5-yl)ethynyl]benzamide?
The InChIKey is UHZAKLGSRFIJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O/c1-21-5-6-23(16-22(21)7-8-24-18-35-19-29-27(24)4-3-11-36-29)30(40)37-26-10-9-25(28(17-26)31(32,33)34)20-39-14-12-38(2)13-15-39/h3-6,9-11,16-19H,12-15,20H2,1-2H3,(H,37,40).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1,7-naphthyridin-5-yl)ethynyl]benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1,7-naphthyridin-5-yl)ethynyl]benzamide has a molecular weight of 543.59 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-(1,7-naphthyridin-5-yl)ethynyl]benzamide is sourced from PubChem (CID 155817016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).