1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide

C16H9ClF3N3O2 — CID 59743095

IUPAC1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(Cl)n[nH]c(=O)c2c1
InChIInChI=1S/C16H9ClF3N3O2/c17-13-11-5-4-8(6-12(11)15(25)23-22-13)14(24)21-10-3-1-2-9(7-10)16(18,19)20/h1-7H,(H,21,24)(H,23,25)
InChIKeyALYRSZDPRMLKEV-UHFFFAOYSA-N
MW367.71 g/mol
LogP3.85
Rot. Bonds2

About 1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide

1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide (PubChem CID 59743095) has the molecular formula C16H9ClF3N3O2 and a molecular weight of 367.71 g/mol. Its IUPAC name is 1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide.

Molecular Properties

Compound Name1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide
PubChem CID59743095
Molecular FormulaC16H9ClF3N3O2
Molecular Weight367.71 g/mol
Exact Mass367.03
IUPAC Name1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(Cl)n[nH]c(=O)c2c1
InChIInChI=1S/C16H9ClF3N3O2/c17-13-11-5-4-8(6-12(11)15(25)23-22-13)14(24)21-10-3-1-2-9(7-10)16(18,19)20/h1-7H,(H,21,24)(H,23,25)
InChIKeyALYRSZDPRMLKEV-UHFFFAOYSA-N
XLogP3.85
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.71
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
CID 24947591
4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide
CID 166193163
4-chloro-N-[3-(furan-2-yl)phenyl]-1-oxo-2H-phthalazine-6-carboxamide
CID 24947965
2,3-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-dihydroquinoxaline-6-carboxamide
CID 23474550
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
2-chloro-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 3609395
4-bromo-N-[3-(trifluoromethyl)phenyl]benzamide
CID 788568
4-sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107020049
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 887218
3-[(4-bromobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791205
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126224742

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide?
The IUPAC name of 1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide (CID 59743095) is 1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide.
What is the SMILES notation for 1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide?
The canonical SMILES for 1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(Cl)n[nH]c(=O)c2c1.
What is the InChIKey of 1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide?
The InChIKey is ALYRSZDPRMLKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O2/c17-13-11-5-4-8(6-12(11)15(25)23-22-13)14(24)21-10-3-1-2-9(7-10)16(18,19)20/h1-7H,(H,21,24)(H,23,25).
What are the key properties of 1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide?
1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide has a molecular weight of 367.71 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide is sourced from PubChem (CID 59743095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).