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

C23H15F3N4O3 — CID 166193163

IUPAC4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H15F3N4O3/c24-23(25,26)14-6-3-5-13(11-14)20(31)27-15-7-4-8-16(12-15)28-22(33)19-17-9-1-2-10-18(17)21(32)30-29-19/h1-12H,(H,27,31)(H,28,33)(H,30,32)
InChIKeyCIGVMJMSHKOZGH-UHFFFAOYSA-N
MW452.39 g/mol
LogP4.45
Rot. Bonds4

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

4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide (PubChem CID 166193163) has the molecular formula C23H15F3N4O3 and a molecular weight of 452.39 g/mol. Its IUPAC name is 4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide
PubChem CID166193163
Molecular FormulaC23H15F3N4O3
Molecular Weight452.39 g/mol
Exact Mass452.11
IUPAC Name4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H15F3N4O3/c24-23(25,26)14-6-3-5-13(11-14)20(31)27-15-7-4-8-16(12-15)28-22(33)19-17-9-1-2-10-18(17)21(32)30-29-19/h1-12H,(H,27,31)(H,28,33)(H,30,32)
InChIKeyCIGVMJMSHKOZGH-UHFFFAOYSA-N
XLogP4.45
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide
CID 59743095
1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162514679
N-(4-fluorophenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 4163288
N-[3-(morpholine-4-carbonyl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 55868165
N-(3-fluoro-4-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 4163290
N-(3-formamidophenyl)-3-(trifluoromethyl)benzamide
CID 86646005
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
1-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 20818736
2,3-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-dihydroquinoxaline-6-carboxamide
CID 23474550
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912920
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
N-dibenzofuran-3-yl-3-(trifluoromethyl)benzamide
CID 2876758

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide (CID 166193163) is 4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide is O=C(Nc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide?
The InChIKey is CIGVMJMSHKOZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O3/c24-23(25,26)14-6-3-5-13(11-14)20(31)27-15-7-4-8-16(12-15)28-22(33)19-17-9-1-2-10-18(17)21(32)30-29-19/h1-12H,(H,27,31)(H,28,33)(H,30,32).
What are the key properties of 4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide?
4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide has a molecular weight of 452.39 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 166193163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).