N-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine

C28H29FN4O — CID 121298874

IUPACN-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine
SMILESCc1cc(F)ccc1CN(C)C1CCN(c2nnc(Oc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C28H29FN4O/c1-20-18-22(29)13-12-21(20)19-32(2)23-14-16-33(17-15-23)27-25-10-6-7-11-26(25)28(31-30-27)34-24-8-4-3-5-9-24/h3-13,18,23H,14-17,19H2,1-2H3
InChIKeyLBENCRWBJWNQPK-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.97
Rot. Bonds6

About N-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine

N-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine (PubChem CID 121298874) has the molecular formula C28H29FN4O and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine
PubChem CID121298874
Molecular FormulaC28H29FN4O
Molecular Weight456.57 g/mol
Exact Mass456.23
IUPAC NameN-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine
SMILESCc1cc(F)ccc1CN(C)C1CCN(c2nnc(Oc3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C28H29FN4O/c1-20-18-22(29)13-12-21(20)19-32(2)23-14-16-33(17-15-23)27-25-10-6-7-11-26(25)28(31-30-27)34-24-8-4-3-5-9-24/h3-13,18,23H,14-17,19H2,1-2H3
InChIKeyLBENCRWBJWNQPK-UHFFFAOYSA-N
XLogP5.97
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine?
The IUPAC name of N-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine (CID 121298874) is N-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine.
What is the SMILES notation for N-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine?
The canonical SMILES for N-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine is Cc1cc(F)ccc1CN(C)C1CCN(c2nnc(Oc3ccccc3)c3ccccc23)CC1.
What is the InChIKey of N-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine?
The InChIKey is LBENCRWBJWNQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O/c1-20-18-22(29)13-12-21(20)19-32(2)23-14-16-33(17-15-23)27-25-10-6-7-11-26(25)28(31-30-27)34-24-8-4-3-5-9-24/h3-13,18,23H,14-17,19H2,1-2H3.
What are the key properties of N-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine?
N-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine has a molecular weight of 456.57 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-2-methylphenyl)methyl]-N-methyl-1-(4-phenoxyphthalazin-1-yl)piperidin-4-amine is sourced from PubChem (CID 121298874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).