2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one

C27H23F4NO2 — CID 53390600

IUPAC2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESO=C1c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4F)c3)cc2CN1C1CCCC1
InChIInChI=1S/C27H23F4NO2/c28-25-14-20(27(29,30)31)8-10-23(25)18-5-3-4-17(12-18)16-34-22-9-11-24-19(13-22)15-32(26(24)33)21-6-1-2-7-21/h3-5,8-14,21H,1-2,6-7,15-16H2
InChIKeyMMKAUFHFUMQJQI-UHFFFAOYSA-N
MW469.48 g/mol
LogP6.99
Rot. Bonds5

About 2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one

2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 53390600) has the molecular formula C27H23F4NO2 and a molecular weight of 469.48 g/mol. Its IUPAC name is 2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one
PubChem CID53390600
Molecular FormulaC27H23F4NO2
Molecular Weight469.48 g/mol
Exact Mass469.17
IUPAC Name2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESO=C1c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4F)c3)cc2CN1C1CCCC1
InChIInChI=1S/C27H23F4NO2/c28-25-14-20(27(29,30)31)8-10-23(25)18-5-3-4-17(12-18)16-34-22-9-11-24-19(13-22)15-32(26(24)33)21-6-1-2-7-21/h3-5,8-14,21H,1-2,6-7,15-16H2
InChIKeyMMKAUFHFUMQJQI-UHFFFAOYSA-N
XLogP6.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one (CID 53390600) is 2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one is O=C1c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4F)c3)cc2CN1C1CCCC1.
What is the InChIKey of 2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is MMKAUFHFUMQJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4NO2/c28-25-14-20(27(29,30)31)8-10-23(25)18-5-3-4-17(12-18)16-34-22-9-11-24-19(13-22)15-32(26(24)33)21-6-1-2-7-21/h3-5,8-14,21H,1-2,6-7,15-16H2.
What are the key properties of 2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one?
2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 469.48 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 53390600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).