[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione

C36H27F6N3O3 — CID 158769097

IUPAC[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1CN1C(=O)c2ccccc2C1=O.Cc1nc(-c2ccc(C(F)(F)F)cc2)ccc1CO
InChIInChI=1S/C22H15F3N2O2.C14H12F3NO/c1-13-15(12-27-20(28)17-4-2-3-5-18(17)21(27)29)8-11-19(26-13)14-6-9-16(10-7-14)22(23,24)25;1-9-11(8-19)4-7-13(18-9)10-2-5-12(6-3-10)14(15,16)17/h2-11H,12H2,1H3;2-7,19H,8H2,1H3
InChIKeyIPQHKLHHNUREJW-UHFFFAOYSA-N
MW663.62 g/mol
LogP8.44
Rot. Bonds5

About [2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione

[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione (PubChem CID 158769097) has the molecular formula C36H27F6N3O3 and a molecular weight of 663.62 g/mol. Its IUPAC name is [2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione
PubChem CID158769097
Molecular FormulaC36H27F6N3O3
Molecular Weight663.62 g/mol
Exact Mass663.20
IUPAC Name[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1CN1C(=O)c2ccccc2C1=O.Cc1nc(-c2ccc(C(F)(F)F)cc2)ccc1CO
InChIInChI=1S/C22H15F3N2O2.C14H12F3NO/c1-13-15(12-27-20(28)17-4-2-3-5-18(17)21(27)29)8-11-19(26-13)14-6-9-16(10-7-14)22(23,24)25;1-9-11(8-19)4-7-13(18-9)10-2-5-12(6-3-10)14(15,16)17/h2-11H,12H2,1H3;2-7,19H,8H2,1H3
InChIKeyIPQHKLHHNUREJW-UHFFFAOYSA-N
XLogP8.44
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.62
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2-(4-(Hydroxy(4-(trifluoromethyl)phenyl)methyl)pyridin-3-yl)ethyl)isoindoline-1,3-dione
CID 25234831
(E)-2-(2-(3-(hydroxy(4-(trifluoromethyl)phenyl)methyl)pyridin-4-yl)-vinyl) isoindoline-1,3-dione
CID 25234904
2-(2-(3-(Hydroxy(4-(trifluoro-methyl)phenyl)methyl)pyridin-4-yl)ethyl)isoindoline-1,3-dione
CID 57625468
2-[6-(4-Fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl]isoindole-1,3-dione
CID 58992922
[4-(2-Hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
CID 59053853
[(1S,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone
CID 68174436
[4-(2-Hydroxypropan-2-yl)-3-methylphenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
CID 68174477
[4-(1-Hydroxy-2-methylpropyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
CID 68174526
[8-Fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone
CID 68174624
[8-Fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(1-hydroxy-2-methylpropyl)phenyl]methanone
CID 68174740
[(1R,3'R)-3'-fluoro-2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)-3-methylphenyl]methanone
CID 68174962
(4-Cyclohexylphenyl)-[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
CID 68174963

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione?
The IUPAC name of [2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione (CID 158769097) is [2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for [2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione?
The canonical SMILES for [2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione is Cc1nc(-c2ccc(C(F)(F)F)cc2)ccc1CN1C(=O)c2ccccc2C1=O.Cc1nc(-c2ccc(C(F)(F)F)cc2)ccc1CO.
What is the InChIKey of [2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione?
The InChIKey is IPQHKLHHNUREJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2.C14H12F3NO/c1-13-15(12-27-20(28)17-4-2-3-5-18(17)21(27)29)8-11-19(26-13)14-6-9-16(10-7-14)22(23,24)25;1-9-11(8-19)4-7-13(18-9)10-2-5-12(6-3-10)14(15,16)17/h2-11H,12H2,1H3;2-7,19H,8H2,1H3.
What are the key properties of [2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione?
[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione has a molecular weight of 663.62 g/mol, XLogP of 8.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanol;2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 158769097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).