6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

C27H30F4N4O — CID 135129019

IUPAC6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCC1C=C(CN2CCCC3CN(c4nc(Oc5cccc(F)c5)cc(C(F)(F)F)n4)CCC32)C=CC1
InChIInChI=1S/C27H30F4N4O/c1-18-5-2-6-19(13-18)16-34-11-4-7-20-17-35(12-10-23(20)34)26-32-24(27(29,30)31)15-25(33-26)36-22-9-3-8-21(28)14-22/h2-3,6,8-9,13-15,18,20,23H,4-5,7,10-12,16-17H2,1H3
InChIKeyNWQMYIQUQBNMDX-UHFFFAOYSA-N
MW502.56 g/mol
LogP6.24
Rot. Bonds5

About 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 135129019) has the molecular formula C27H30F4N4O and a molecular weight of 502.56 g/mol. Its IUPAC name is 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID135129019
Molecular FormulaC27H30F4N4O
Molecular Weight502.56 g/mol
Exact Mass502.24
IUPAC Name6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCC1C=C(CN2CCCC3CN(c4nc(Oc5cccc(F)c5)cc(C(F)(F)F)n4)CCC32)C=CC1
InChIInChI=1S/C27H30F4N4O/c1-18-5-2-6-19(13-18)16-34-11-4-7-20-17-35(12-10-23(20)34)26-32-24(27(29,30)31)15-25(33-26)36-22-9-3-8-21(28)14-22/h2-3,6,8-9,13-15,18,20,23H,4-5,7,10-12,16-17H2,1H3
InChIKeyNWQMYIQUQBNMDX-UHFFFAOYSA-N
XLogP6.24
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine with MolForge

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Related Compounds

1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 175935651
N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 118958659
N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrol-3-yl]methyl]cyclopropanamine
CID 118958758
3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide
CID 175935653
3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]propanamide
CID 175935652
3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid
CID 118958727
9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
CID 118960498
6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one
CID 130402896
3-[(cyclopropylamino)methyl]-1-[4-(3-methylphenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 148997205
6-[2-(chloromethyl)-4-fluorophenyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81198623
1-[(2R)-2-[(2R)-1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95325300
1-[(2S)-2-[(2S)-1-[2-(3-fluorophenoxy)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95325298

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 135129019) is 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is CC1C=C(CN2CCCC3CN(c4nc(Oc5cccc(F)c5)cc(C(F)(F)F)n4)CCC32)C=CC1.
What is the InChIKey of 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is NWQMYIQUQBNMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4O/c1-18-5-2-6-19(13-18)16-34-11-4-7-20-17-35(12-10-23(20)34)26-32-24(27(29,30)31)15-25(33-26)36-22-9-3-8-21(28)14-22/h2-3,6,8-9,13-15,18,20,23H,4-5,7,10-12,16-17H2,1H3.
What are the key properties of 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 502.56 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 135129019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).