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

C23H16ClF3N4O — CID 24947777

IUPAC4-(benzylamino)-1-chloro-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(Cl)nnc(NCc3ccccc3)c2c1
InChIInChI=1S/C23H16ClF3N4O/c24-20-18-10-9-15(22(32)29-17-8-4-7-16(12-17)23(25,26)27)11-19(18)21(31-30-20)28-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,28,31)(H,29,32)
InChIKeyOVMURHDMOFKBPQ-UHFFFAOYSA-N
MW456.86 g/mol
LogP6.17
Rot. Bonds5

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

4-(benzylamino)-1-chloro-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide (PubChem CID 24947777) has the molecular formula C23H16ClF3N4O and a molecular weight of 456.86 g/mol. Its IUPAC name is 4-(benzylamino)-1-chloro-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-1-chloro-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
PubChem CID24947777
Molecular FormulaC23H16ClF3N4O
Molecular Weight456.86 g/mol
Exact Mass456.10
IUPAC Name4-(benzylamino)-1-chloro-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(Cl)nnc(NCc3ccccc3)c2c1
InChIInChI=1S/C23H16ClF3N4O/c24-20-18-10-9-15(22(32)29-17-8-4-7-16(12-17)23(25,26)27)11-19(18)21(31-30-20)28-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,28,31)(H,29,32)
InChIKeyOVMURHDMOFKBPQ-UHFFFAOYSA-N
XLogP6.17
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.86
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-1-chloro-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The IUPAC name of 4-(benzylamino)-1-chloro-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide (CID 24947777) is 4-(benzylamino)-1-chloro-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide.
What is the SMILES notation for 4-(benzylamino)-1-chloro-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The canonical SMILES for 4-(benzylamino)-1-chloro-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(Cl)nnc(NCc3ccccc3)c2c1.
What is the InChIKey of 4-(benzylamino)-1-chloro-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The InChIKey is OVMURHDMOFKBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O/c24-20-18-10-9-15(22(32)29-17-8-4-7-16(12-17)23(25,26)27)11-19(18)21(31-30-20)28-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,28,31)(H,29,32).
What are the key properties of 4-(benzylamino)-1-chloro-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
4-(benzylamino)-1-chloro-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide has a molecular weight of 456.86 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-1-chloro-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide is sourced from PubChem (CID 24947777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).