4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide

C31H32F3N5O2 — CID 54585283

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide
SMILESCCC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIInChI=1S/C31H32F3N5O2/c1-4-29(40)37-28-12-7-22(19-35-28)6-9-23-17-24(8-5-21(23)2)30(41)36-26-11-10-25(27(18-26)31(32,33)34)20-39-15-13-38(3)14-16-39/h5,7-8,10-12,17-19H,4,13-16,20H2,1-3H3,(H,36,41)(H,35,37,40)
InChIKeyAXJKUGBCLQDCSZ-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.16
Rot. Bonds6

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide (PubChem CID 54585283) has the molecular formula C31H32F3N5O2 and a molecular weight of 563.62 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide
PubChem CID54585283
Molecular FormulaC31H32F3N5O2
Molecular Weight563.62 g/mol
Exact Mass563.25
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide
SMILESCCC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIInChI=1S/C31H32F3N5O2/c1-4-29(40)37-28-12-7-22(19-35-28)6-9-23-17-24(8-5-21(23)2)30(41)36-26-11-10-25(27(18-26)31(32,33)34)20-39-15-13-38(3)14-16-39/h5,7-8,10-12,17-19H,4,13-16,20H2,1-3H3,(H,36,41)(H,35,37,40)
InChIKeyAXJKUGBCLQDCSZ-UHFFFAOYSA-N
XLogP5.16
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.16
H-Bond Donors ≤ 52
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-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide (CID 54585283) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide is CCC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide?
The InChIKey is AXJKUGBCLQDCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O2/c1-4-29(40)37-28-12-7-22(19-35-28)6-9-23-17-24(8-5-21(23)2)30(41)36-26-11-10-25(27(18-26)31(32,33)34)20-39-15-13-38(3)14-16-39/h5,7-8,10-12,17-19H,4,13-16,20H2,1-3H3,(H,36,41)(H,35,37,40).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide has a molecular weight of 563.62 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 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-[6-(propanoylamino)-3-pyridinyl]ethynyl]benzamide is sourced from PubChem (CID 54585283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).