N-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide

C29H27F3N4O — CID 11605826

IUPACN-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1-c1ccc2cnncc2c1
InChIInChI=1S/C29H27F3N4O/c1-19-5-10-25(15-26(19)20-6-8-22-16-33-34-17-24(22)13-20)35-28(37)21-7-9-23(27(14-21)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)
InChIKeyPSRLFLMSZFBATQ-UHFFFAOYSA-N
MW504.56 g/mol
LogP6.86
Rot. Bonds5

About N-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide

N-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 11605826) has the molecular formula C29H27F3N4O and a molecular weight of 504.56 g/mol. Its IUPAC name is N-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID11605826
Molecular FormulaC29H27F3N4O
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC NameN-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1-c1ccc2cnncc2c1
InChIInChI=1S/C29H27F3N4O/c1-19-5-10-25(15-26(19)20-6-8-22-16-33-34-17-24(22)13-20)35-28(37)21-7-9-23(27(14-21)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)
InChIKeyPSRLFLMSZFBATQ-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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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide (CID 11605826) is N-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCCCC3)c(C(F)(F)F)c2)cc1-c1ccc2cnncc2c1.
What is the InChIKey of N-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is PSRLFLMSZFBATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O/c1-19-5-10-25(15-26(19)20-6-8-22-16-33-34-17-24(22)13-20)35-28(37)21-7-9-23(27(14-21)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 N-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
N-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)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 N-(4-methyl-3-phthalazin-6-ylphenyl)-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11605826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).