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

C18H14ClF3N4O — CID 24947591

IUPAC1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
SMILESCN(C)c1nnc(Cl)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C18H14ClF3N4O/c1-26(2)16-14-8-10(6-7-13(14)15(19)24-25-16)17(27)23-12-5-3-4-11(9-12)18(20,21)22/h3-9H,1-2H3,(H,23,27)
InChIKeySPKVBFBBLXFOOE-UHFFFAOYSA-N
MW394.78 g/mol
LogP4.62
Rot. Bonds3

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

1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide (PubChem CID 24947591) has the molecular formula C18H14ClF3N4O and a molecular weight of 394.78 g/mol. Its IUPAC name is 1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide.

Molecular Properties

Compound Name1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
PubChem CID24947591
Molecular FormulaC18H14ClF3N4O
Molecular Weight394.78 g/mol
Exact Mass394.08
IUPAC Name1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
SMILESCN(C)c1nnc(Cl)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C18H14ClF3N4O/c1-26(2)16-14-8-10(6-7-13(14)15(19)24-25-16)17(27)23-12-5-3-4-11(9-12)18(20,21)22/h3-9H,1-2H3,(H,23,27)
InChIKeySPKVBFBBLXFOOE-UHFFFAOYSA-N
XLogP4.62
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.78
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-chloro-4-oxo-N-[3-(trifluoromethyl)phenyl]-3H-phthalazine-6-carboxamide
CID 59743095
3-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2319650
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 887218
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
4-amino-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107073831
2-N-[3-(trifluoromethyl)phenyl]naphthalene-2,7-dicarboxamide
CID 68648982
3-[(4-acetamidobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46513546
4-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 103955327
4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 68505609

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The IUPAC name of 1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide (CID 24947591) is 1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide.
What is the SMILES notation for 1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The canonical SMILES for 1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide is CN(C)c1nnc(Cl)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The InChIKey is SPKVBFBBLXFOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O/c1-26(2)16-14-8-10(6-7-13(14)15(19)24-25-16)17(27)23-12-5-3-4-11(9-12)18(20,21)22/h3-9H,1-2H3,(H,23,27).
What are the key properties of 1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide has a molecular weight of 394.78 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide is sourced from PubChem (CID 24947591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).