N-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine

C23H16F6N4O — CID 10205923

IUPACN-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine
SMILESCOc1ccc(Cc2nnc(Nc3ccc(C(F)(F)F)c(C(F)(F)F)c3)c3ccccc23)cn1
InChIInChI=1S/C23H16F6N4O/c1-34-20-9-6-13(12-30-20)10-19-15-4-2-3-5-16(15)21(33-32-19)31-14-7-8-17(22(24,25)26)18(11-14)23(27,28)29/h2-9,11-12H,10H2,1H3,(H,31,33)
InChIKeyGDLXOSAIYPVKPL-UHFFFAOYSA-N
MW478.40 g/mol
LogP6.41
Rot. Bonds5

About N-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine

N-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine (PubChem CID 10205923) has the molecular formula C23H16F6N4O and a molecular weight of 478.40 g/mol. Its IUPAC name is N-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine.

Molecular Properties

Compound NameN-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine
PubChem CID10205923
Molecular FormulaC23H16F6N4O
Molecular Weight478.40 g/mol
Exact Mass478.12
IUPAC NameN-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine
SMILESCOc1ccc(Cc2nnc(Nc3ccc(C(F)(F)F)c(C(F)(F)F)c3)c3ccccc23)cn1
InChIInChI=1S/C23H16F6N4O/c1-34-20-9-6-13(12-30-20)10-19-15-4-2-3-5-16(15)21(33-32-19)31-14-7-8-17(22(24,25)26)18(11-14)23(27,28)29/h2-9,11-12H,10H2,1H3,(H,31,33)
InChIKeyGDLXOSAIYPVKPL-UHFFFAOYSA-N
XLogP6.41
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine?
The IUPAC name of N-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine (CID 10205923) is N-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine.
What is the SMILES notation for N-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine?
The canonical SMILES for N-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine is COc1ccc(Cc2nnc(Nc3ccc(C(F)(F)F)c(C(F)(F)F)c3)c3ccccc23)cn1.
What is the InChIKey of N-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine?
The InChIKey is GDLXOSAIYPVKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N4O/c1-34-20-9-6-13(12-30-20)10-19-15-4-2-3-5-16(15)21(33-32-19)31-14-7-8-17(22(24,25)26)18(11-14)23(27,28)29/h2-9,11-12H,10H2,1H3,(H,31,33).
What are the key properties of N-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine?
N-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine has a molecular weight of 478.40 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-bis(trifluoromethyl)phenyl]-4-[(6-methoxy-3-pyridinyl)methyl]phthalazin-1-amine is sourced from PubChem (CID 10205923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).