4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

C29H27F3N4O — CID 11605827

IUPAC4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1-c1ccc2cnncc2c1
InChIInChI=1S/C29H27F3N4O/c1-19-5-6-21(14-26(19)20-7-8-22-16-33-34-17-24(22)13-20)28(37)35-25-10-9-23(27(15-25)29(30,31)32)18-36-11-3-2-4-12-36/h5-10,13-17H,2-4,11-12,18H2,1H3,(H,35,37)
InChIKeyKEJIZGVSPJNUSG-UHFFFAOYSA-N
MW504.56 g/mol
LogP6.86
Rot. Bonds5

About 4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 11605827) has the molecular formula C29H27F3N4O and a molecular weight of 504.56 g/mol. Its IUPAC name is 4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID11605827
Molecular FormulaC29H27F3N4O
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1-c1ccc2cnncc2c1
InChIInChI=1S/C29H27F3N4O/c1-19-5-6-21(14-26(19)20-7-8-22-16-33-34-17-24(22)13-20)28(37)35-25-10-9-23(27(15-25)29(30,31)32)18-36-11-3-2-4-12-36/h5-10,13-17H,2-4,11-12,18H2,1H3,(H,35,37)
InChIKeyKEJIZGVSPJNUSG-UHFFFAOYSA-N
XLogP6.86
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-4-methyl-3-(1-(2-methylphenyl)phthalazin-6-yl)benzamide
CID 24941253
N-cyclopropyl-3-(1-(2-fluorophenyl)phthalazin-6-yl)-4-methylbenzamide
CID 11848506
N-Cyclopropyl-4-methyl-3-(1-phenyl-6-phthalazinyl)benzamide
CID 11848567
N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-2-(4-(isoquinolin-7-yl)phenyl)acetamide (4)
CID 118009698
3-(2-isoquinolin-4-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86291490
3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86567464
4-fluoro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 86567604
N-(3-(isoquinolin-7-yl)-4-methylphenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide
CID 44580689
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-(8-methylquinolin-3-yl)ethenyl]benzamide
CID 168282944
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(E)-2-quinolin-3-ylethenyl]benzamide
CID 168290373
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(Z)-2-quinolin-3-ylethenyl]benzamide
CID 168293634
3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide
CID 86567465

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (CID 11605827) is 4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1-c1ccc2cnncc2c1.
What is the InChIKey of 4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KEJIZGVSPJNUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O/c1-19-5-6-21(14-26(19)20-7-8-22-16-33-34-17-24(22)13-20)28(37)35-25-10-9-23(27(15-25)29(30,31)32)18-36-11-3-2-4-12-36/h5-10,13-17H,2-4,11-12,18H2,1H3,(H,35,37).
What are the key properties of 4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 504.56 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phthalazin-6-yl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11605827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).