N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide

C17H11ClF3N3O3 — CID 37176133

IUPACN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1OCC(F)(F)F)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H11ClF3N3O3/c18-9-5-6-13(27-8-17(19,20)21)12(7-9)22-16(26)14-10-3-1-2-4-11(10)15(25)24-23-14/h1-7H,8H2,(H,22,26)(H,24,25)
InChIKeyYNUKOXCIXASEHG-UHFFFAOYSA-N
MW397.74 g/mol
LogP3.77
Rot. Bonds4

About N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 37176133) has the molecular formula C17H11ClF3N3O3 and a molecular weight of 397.74 g/mol. Its IUPAC name is N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID37176133
Molecular FormulaC17H11ClF3N3O3
Molecular Weight397.74 g/mol
Exact Mass397.04
IUPAC NameN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1OCC(F)(F)F)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H11ClF3N3O3/c18-9-5-6-13(27-8-17(19,20)21)12(7-9)22-16(26)14-10-3-1-2-4-11(10)15(25)24-23-14/h1-7H,8H2,(H,22,26)(H,24,25)
InChIKeyYNUKOXCIXASEHG-UHFFFAOYSA-N
XLogP3.77
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-phthalazine-1-carboxamide
CID 33369765
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-difluorobenzamide
CID 134027237
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-fluorobenzamide
CID 30473788
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-iodobenzamide
CID 55520956
N-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 46554717
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(difluoromethoxy)benzamide
CID 30473926
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dimethoxybenzamide
CID 134027238
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55759004
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]furan-3-carboxamide
CID 37175499
N-(5-chloro-2-fluorophenyl)-1H-indazole-3-carboxamide
CID 60700965
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methylphenyl)acetamide
CID 30473976
2-(4-chlorophenoxy)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 134027239

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 37176133) is N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide is O=C(Nc1cc(Cl)ccc1OCC(F)(F)F)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is YNUKOXCIXASEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O3/c18-9-5-6-13(27-8-17(19,20)21)12(7-9)22-16(26)14-10-3-1-2-4-11(10)15(25)24-23-14/h1-7H,8H2,(H,22,26)(H,24,25).
What are the key properties of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 397.74 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 37176133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).