4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile

C19H13F3N4O — CID 58447214

IUPAC4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile
SMILESCNc1nnc(C#N)c2cc(C(=O)Cc3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C19H13F3N4O/c1-24-18-14-6-5-12(9-15(14)16(10-23)25-26-18)17(27)8-11-3-2-4-13(7-11)19(20,21)22/h2-7,9H,8H2,1H3,(H,24,26)
InChIKeyCPJGXJIUZXZKOJ-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.99
Rot. Bonds4

About 4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile

4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile (PubChem CID 58447214) has the molecular formula C19H13F3N4O and a molecular weight of 370.33 g/mol. Its IUPAC name is 4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile.

Molecular Properties

Compound Name4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile
PubChem CID58447214
Molecular FormulaC19H13F3N4O
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC Name4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile
SMILESCNc1nnc(C#N)c2cc(C(=O)Cc3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C19H13F3N4O/c1-24-18-14-6-5-12(9-15(14)16(10-23)25-26-18)17(27)8-11-3-2-4-13(7-11)19(20,21)22/h2-7,9H,8H2,1H3,(H,24,26)
InChIKeyCPJGXJIUZXZKOJ-UHFFFAOYSA-N
XLogP3.99
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile?
The IUPAC name of 4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile (CID 58447214) is 4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile.
What is the SMILES notation for 4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile?
The canonical SMILES for 4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile is CNc1nnc(C#N)c2cc(C(=O)Cc3cccc(C(F)(F)F)c3)ccc12.
What is the InChIKey of 4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile?
The InChIKey is CPJGXJIUZXZKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O/c1-24-18-14-6-5-12(9-15(14)16(10-23)25-26-18)17(27)8-11-3-2-4-13(7-11)19(20,21)22/h2-7,9H,8H2,1H3,(H,24,26).
What are the key properties of 4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile?
4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile has a molecular weight of 370.33 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-7-[2-[3-(trifluoromethyl)phenyl]acetyl]phthalazine-1-carbonitrile is sourced from PubChem (CID 58447214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).