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

C23H16F3IN4O — CID 24947400

IUPAC1-(benzylamino)-4-iodo-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(NCc3ccccc3)nnc(I)c2c1
InChIInChI=1S/C23H16F3IN4O/c24-23(25,26)16-7-4-8-17(12-16)29-22(32)15-9-10-18-19(11-15)20(27)30-31-21(18)28-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,28,31)(H,29,32)
InChIKeyRPKSQKQUJXNPGT-UHFFFAOYSA-N
MW548.31 g/mol
LogP6.12
Rot. Bonds5

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

1-(benzylamino)-4-iodo-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide (PubChem CID 24947400) has the molecular formula C23H16F3IN4O and a molecular weight of 548.31 g/mol. Its IUPAC name is 1-(benzylamino)-4-iodo-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide.

Molecular Properties

Compound Name1-(benzylamino)-4-iodo-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
PubChem CID24947400
Molecular FormulaC23H16F3IN4O
Molecular Weight548.31 g/mol
Exact Mass548.03
IUPAC Name1-(benzylamino)-4-iodo-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(NCc3ccccc3)nnc(I)c2c1
InChIInChI=1S/C23H16F3IN4O/c24-23(25,26)16-7-4-8-17(12-16)29-22(32)15-9-10-18-19(11-15)20(27)30-31-21(18)28-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,28,31)(H,29,32)
InChIKeyRPKSQKQUJXNPGT-UHFFFAOYSA-N
XLogP6.12
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.31
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 5298698
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CID 1416020
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CID 1416247
CID 1416247
CID 145962113
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CID 7593182
CID 7593182
CID 1387594
CID 1387594
CID 156527073
CID 156527073
CID 1418252
CID 1418252
CID 2896280
CID 2896280
CID 5298697
CID 5298697
CID 44402864
CID 44402864
CID 44402866
CID 44402866

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-4-iodo-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The IUPAC name of 1-(benzylamino)-4-iodo-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide (CID 24947400) is 1-(benzylamino)-4-iodo-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide.
What is the SMILES notation for 1-(benzylamino)-4-iodo-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The canonical SMILES for 1-(benzylamino)-4-iodo-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(NCc3ccccc3)nnc(I)c2c1.
What is the InChIKey of 1-(benzylamino)-4-iodo-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
The InChIKey is RPKSQKQUJXNPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3IN4O/c24-23(25,26)16-7-4-8-17(12-16)29-22(32)15-9-10-18-19(11-15)20(27)30-31-21(18)28-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,28,31)(H,29,32).
What are the key properties of 1-(benzylamino)-4-iodo-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide?
1-(benzylamino)-4-iodo-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide has a molecular weight of 548.31 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-4-iodo-N-[3-(trifluoromethyl)phenyl]phthalazine-6-carboxamide is sourced from PubChem (CID 24947400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).