N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide

C18H11F6N3O2 — CID 18583495

IUPACN-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCc1n[nH]c(=O)c2ccccc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F6N3O2/c19-17(20,21)10-5-9(6-11(7-10)18(22,23)24)15(28)25-8-14-12-3-1-2-4-13(12)16(29)27-26-14/h1-7H,8H2,(H,25,28)(H,27,29)
InChIKeyLHDUDADBLFJYAA-UHFFFAOYSA-N
MW415.29 g/mol
LogP3.89
Rot. Bonds3

About N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide

N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 18583495) has the molecular formula C18H11F6N3O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID18583495
Molecular FormulaC18H11F6N3O2
Molecular Weight415.29 g/mol
Exact Mass415.08
IUPAC NameN-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCc1n[nH]c(=O)c2ccccc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F6N3O2/c19-17(20,21)10-5-9(6-11(7-10)18(22,23)24)15(28)25-8-14-12-3-1-2-4-13(12)16(29)27-26-14/h1-7H,8H2,(H,25,28)(H,27,29)
InChIKeyLHDUDADBLFJYAA-UHFFFAOYSA-N
XLogP3.89
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 7185876
N-[(4-oxo-3H-phthalazin-1-yl)methyl]-4-propan-2-yloxybenzamide
CID 7185885
2-(2-methylphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734350
1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea
CID 110749124
N-[(4-oxo-3H-phthalazin-1-yl)methyl]quinoline-2-carboxamide
CID 121048410
N-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclopropanecarboxamide
CID 6852112
(2R)-2-chloro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]propanamide
CID 7626374
N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(pyridin-4-ylmethyl)oxamide
CID 18567098
2-(2-methoxyphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734356
N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide
CID 11678014
3-(4-fluorophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]propanamide
CID 110734347
ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate
CID 43996615

Frequently Asked Questions

What is the IUPAC name of N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide (CID 18583495) is N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCc1n[nH]c(=O)c2ccccc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is LHDUDADBLFJYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O2/c19-17(20,21)10-5-9(6-11(7-10)18(22,23)24)15(28)25-8-14-12-3-1-2-4-13(12)16(29)27-26-14/h1-7H,8H2,(H,25,28)(H,27,29).
What are the key properties of N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 415.29 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 18583495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).