5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C22H16F4N2O2 — CID 90755250

IUPAC5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(-c2cccnc2F)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C22H16F4N2O2/c1-13-9-15(18-3-2-8-27-20(18)23)10-16-12-28(21(29)19(13)16)11-14-4-6-17(7-5-14)30-22(24,25)26/h2-10,12,29H,11H2,1H3
InChIKeyWYLDNJDDMAZCCI-UHFFFAOYSA-N
MW416.37 g/mol
LogP5.80
Rot. Bonds4

About 5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90755250) has the molecular formula C22H16F4N2O2 and a molecular weight of 416.37 g/mol. Its IUPAC name is 5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90755250
Molecular FormulaC22H16F4N2O2
Molecular Weight416.37 g/mol
Exact Mass416.11
IUPAC Name5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(-c2cccnc2F)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C22H16F4N2O2/c1-13-9-15(18-3-2-8-27-20(18)23)10-16-12-28(21(29)19(13)16)11-14-4-6-17(7-5-14)30-22(24,25)26/h2-10,12,29H,11H2,1H3
InChIKeyWYLDNJDDMAZCCI-UHFFFAOYSA-N
XLogP5.80
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(3-Fluoro-4-methoxyphenyl)-1-(pyridin-4-yl)-2,3-dihydro-1H-inden-1-ol
CID 25033651
6-(3-Hydroxyphenyl)-1-(6-methoxypyridin-3-yl)naphthalen-2-ol
CID 25069763
2,6-Difluoro-4-[4-(6-methoxy-3-pyridinyl)-3-pyridinyl]phenol
CID 122186030
[1-[(2,4-Difluorophenyl)methyl]-3-(6-methoxypyridin-3-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
CID 118967130
[3-(6-Methoxypyridin-3-yl)-5-(trifluoromethoxy)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol
CID 118967132
(1-(3-methoxybenzyl)-3-(6-methoxypyridin-3-yl)-5-(trifluoromethyl)-1H-indol-2-yl)methanol
CID 118953471
[1-[(2-Fluorophenyl)methyl]-3-(6-methoxypyridin-3-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
CID 118967088
[1-[(3-Fluorophenyl)methyl]-3-(6-methoxypyridin-3-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
CID 118967104
(3-Pyridin-3-ylnaphthalen-2-yl)-[4-(trifluoromethoxy)phenyl]methanol
CID 25129467
(3-Fluoro-4-methoxyphenyl)-(3-pyridin-3-ylnaphthalen-2-yl)methanol
CID 25131497
[3-(6-Methoxy-3-pyridinyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-yl]methanol
CID 118714103
[3-(6-Methoxy-3-pyridinyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-2-yl]methanol
CID 118714106

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90755250) is 5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Cc1cc(-c2cccnc2F)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is WYLDNJDDMAZCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O2/c1-13-9-15(18-3-2-8-27-20(18)23)10-16-12-28(21(29)19(13)16)11-14-4-6-17(7-5-14)30-22(24,25)26/h2-10,12,29H,11H2,1H3.
What are the key properties of 5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 416.37 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90755250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).