N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide

C18H14F3N3O2 — CID 27788102

IUPACN-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H14F3N3O2/c1-24(10-11-6-8-12(9-7-11)18(19,20)21)17(26)15-13-4-2-3-5-14(13)16(25)23-22-15/h2-9H,10H2,1H3,(H,23,25)
InChIKeyAYXWMIMEVOGDCQ-UHFFFAOYSA-N
MW361.32 g/mol
LogP3.21
Rot. Bonds3

About N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide

N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide (PubChem CID 27788102) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide
PubChem CID27788102
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC NameN-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H14F3N3O2/c1-24(10-11-6-8-12(9-7-11)18(19,20)21)17(26)15-13-4-2-3-5-14(13)16(25)23-22-15/h2-9H,10H2,1H3,(H,23,25)
InChIKeyAYXWMIMEVOGDCQ-UHFFFAOYSA-N
XLogP3.21
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 18111460
N-[(3-fluorophenyl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 18113901
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 24682450
N-[(4-fluorophenyl)methyl]-N-methyl-1H-indazole-3-carboxamide
CID 51162817
N-methyl-4-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3H-phthalazine-1-carboxamide
CID 64510670
N-methyl-N-(2-methylpropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43420954
N-methyl-N-(2-methylprop-2-enyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 115969083
N-cyclopropyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 33351575
N-[(4-bromophenyl)methyl]-N-methyl-1H-indazole-3-carboxamide
CID 43003333
N-benzyl-4-oxo-N-propyl-3H-phthalazine-1-carboxamide
CID 31739910
N-methyl-4-oxo-N-pyridin-4-yl-3H-phthalazine-1-carboxamide
CID 106936708
N-butan-2-yl-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 43583066

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide?
The IUPAC name of N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide (CID 27788102) is N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide is CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide?
The InChIKey is AYXWMIMEVOGDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-24(10-11-6-8-12(9-7-11)18(19,20)21)17(26)15-13-4-2-3-5-14(13)16(25)23-22-15/h2-9H,10H2,1H3,(H,23,25).
What are the key properties of N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide?
N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide has a molecular weight of 361.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 27788102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).