N-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide

C21H20F3N3O3 — CID 38075683

IUPACN-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N(C)Cc2ccccc2OC(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C21H20F3N3O3/c1-3-12-27-19(28)16-10-6-5-9-15(16)18(25-27)20(29)26(2)13-14-8-4-7-11-17(14)30-21(22,23)24/h4-11H,3,12-13H2,1-2H3
InChIKeyODOXIMBHWGJHKB-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.98
Rot. Bonds6

About N-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide

N-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide (PubChem CID 38075683) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide
PubChem CID38075683
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC NameN-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N(C)Cc2ccccc2OC(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C21H20F3N3O3/c1-3-12-27-19(28)16-10-6-5-9-15(16)18(25-27)20(29)26(2)13-14-8-4-7-11-17(14)30-21(22,23)24/h4-11H,3,12-13H2,1-2H3
InChIKeyODOXIMBHWGJHKB-UHFFFAOYSA-N
XLogP3.98
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-oxo-3-propyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]phthalazine-1-carboxamide
CID 31645422
N,1-dimethyl-6-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide
CID 38259393
N-[(2-methoxyphenyl)methyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 2713287
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502577
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxo-3-propylphthalazine-1-carboxamide
CID 26826362
N-[(3-fluorophenyl)methyl]-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 78781512
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
N-methyl-N-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51158160
3-bromo-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52560868
3-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119278533
5-bromo-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 55550717
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-oxo-3-propylphthalazine-1-carboxamide
CID 9441718

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide?
The IUPAC name of N-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide (CID 38075683) is N-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide.
What is the SMILES notation for N-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide?
The canonical SMILES for N-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide is CCCn1nc(C(=O)N(C)Cc2ccccc2OC(F)(F)F)c2ccccc2c1=O.
What is the InChIKey of N-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide?
The InChIKey is ODOXIMBHWGJHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-3-12-27-19(28)16-10-6-5-9-15(16)18(25-27)20(29)26(2)13-14-8-4-7-11-17(14)30-21(22,23)24/h4-11H,3,12-13H2,1-2H3.
What are the key properties of N-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide?
N-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide has a molecular weight of 419.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-oxo-3-propyl-N-[[2-(trifluoromethoxy)phenyl]methyl]phthalazine-1-carboxamide is sourced from PubChem (CID 38075683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).