(1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine

C25H30F3N5O2 — CID 156526649

IUPAC(1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
SMILESCOCCN1CCC(Oc2ccc3cnnc(N[C@H](N)c4cccc(C(F)(F)F)c4C)c3c2)CC1
InChIInChI=1S/C25H30F3N5O2/c1-16-20(4-3-5-22(16)25(26,27)28)23(29)31-24-21-14-19(7-6-17(21)15-30-32-24)35-18-8-10-33(11-9-18)12-13-34-2/h3-7,14-15,18,23H,8-13,29H2,1-2H3,(H,31,32)/t23-/m0/s1
InChIKeyIMVITPMHFINMML-QHCPKHFHSA-N
MW489.54 g/mol
LogP4.52
Rot. Bonds8

About (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine

(1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine (PubChem CID 156526649) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine.

Molecular Properties

Compound Name(1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
PubChem CID156526649
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC Name(1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
SMILESCOCCN1CCC(Oc2ccc3cnnc(N[C@H](N)c4cccc(C(F)(F)F)c4C)c3c2)CC1
InChIInChI=1S/C25H30F3N5O2/c1-16-20(4-3-5-22(16)25(26,27)28)23(29)31-24-21-14-19(7-6-17(21)15-30-32-24)35-18-8-10-33(11-9-18)12-13-34-2/h3-7,14-15,18,23H,8-13,29H2,1-2H3,(H,31,32)/t23-/m0/s1
InChIKeyIMVITPMHFINMML-QHCPKHFHSA-N
XLogP4.52
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]oxypyrrolidine-1-carboxylate
CID 162452456
(1S)-N'-[7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526758
7-[(1R,5R)-2,6-diazabicyclo[3.2.0]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 156527243
N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 170158881
4-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-[[(R)-[[7-(3-methylmorpholin-4-yl)phthalazin-1-yl]amino]-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]phthalazin-6-yl]-1,5-dimethylpiperazin-2-one
CID 156527117
4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride
CID 168845623
7-[6-(dimethylamino)-2-azaspiro[3.3]heptan-2-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]propyl]phthalazin-1-amine
CID 170266633
(1S)-N'-[4-methyl-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[3,4-d]pyridazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526727
(1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526771
4-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-methylphthalazin-6-yl]-1-methylpiperazin-2-one
CID 156526618
7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol
CID 159747371
(1S)-N'-[4-methyl-7-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526927

Frequently Asked Questions

What is the IUPAC name of (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The IUPAC name of (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine (CID 156526649) is (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine.
What is the SMILES notation for (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The canonical SMILES for (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine is COCCN1CCC(Oc2ccc3cnnc(N[C@H](N)c4cccc(C(F)(F)F)c4C)c3c2)CC1.
What is the InChIKey of (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The InChIKey is IMVITPMHFINMML-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-16-20(4-3-5-22(16)25(26,27)28)23(29)31-24-21-14-19(7-6-17(21)15-30-32-24)35-18-8-10-33(11-9-18)12-13-34-2/h3-7,14-15,18,23H,8-13,29H2,1-2H3,(H,31,32)/t23-/m0/s1.
What are the key properties of (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
(1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine has a molecular weight of 489.54 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-[7-[1-(2-methoxyethyl)piperidin-4-yl]oxyphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine is sourced from PubChem (CID 156526649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).