7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine

C32H29F3N4O — CID 69209047

IUPAC7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
SMILESCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nnc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1
InChIInChI=1S/C32H29F3N4O/c1-40-27-12-13-28-29(19-27)31(38-37-30(28)23-8-10-25(11-9-23)32(33,34)35)36-26-14-16-39(17-15-26)20-21-6-7-22-4-2-3-5-24(22)18-21/h2-13,18-19,26H,14-17,20H2,1H3,(H,36,38)
InChIKeyNXBOAJGAVYFFSM-UHFFFAOYSA-N
MW542.61 g/mol
LogP7.55
Rot. Bonds6

About 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine

7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine (PubChem CID 69209047) has the molecular formula C32H29F3N4O and a molecular weight of 542.61 g/mol. Its IUPAC name is 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
PubChem CID69209047
Molecular FormulaC32H29F3N4O
Molecular Weight542.61 g/mol
Exact Mass542.23
IUPAC Name7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
SMILESCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nnc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1
InChIInChI=1S/C32H29F3N4O/c1-40-27-12-13-28-29(19-27)31(38-37-30(28)23-8-10-25(11-9-23)32(33,34)35)36-26-14-16-39(17-15-26)20-21-6-7-22-4-2-3-5-24(22)18-21/h2-13,18-19,26H,14-17,20H2,1H3,(H,36,38)
InChIKeyNXBOAJGAVYFFSM-UHFFFAOYSA-N
XLogP7.55
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)-7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]phthalazin-1-amine
CID 69211505
7-methoxy-4-(4-methylphenyl)-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]phthalazin-1-amine
CID 69210826
7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride
CID 69209038
N-[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine
CID 69211571
7-methoxy-4-(4-methoxyphenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]phthalazin-1-amine
CID 69213049
7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine
CID 69209471
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride
CID 69214026
7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride
CID 68922149
N-[4-[[4-[[7-methoxy-4-(4-methoxyphenyl)phthalazin-1-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;dihydrochloride
CID 69213082
7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride
CID 68918799
N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride
CID 68919183
7-methoxy-4-(4-methoxyphenyl)-N-[1-(1-naphthalen-2-ylethyl)piperidin-4-yl]phthalazin-1-amine;dihydrochloride
CID 69214957

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
The IUPAC name of 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine (CID 69209047) is 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine.
What is the SMILES notation for 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
The canonical SMILES for 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine is COc1ccc2c(-c3ccc(C(F)(F)F)cc3)nnc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1.
What is the InChIKey of 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
The InChIKey is NXBOAJGAVYFFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O/c1-40-27-12-13-28-29(19-27)31(38-37-30(28)23-8-10-25(11-9-23)32(33,34)35)36-26-14-16-39(17-15-26)20-21-6-7-22-4-2-3-5-24(22)18-21/h2-13,18-19,26H,14-17,20H2,1H3,(H,36,38).
What are the key properties of 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine?
7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine has a molecular weight of 542.61 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine is sourced from PubChem (CID 69209047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).