[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate

C22H24F4N2O3 — CID 123744515

IUPAC[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate
SMILESCC(CCc1ccc(OC(=O)N(C)C)c(OC(F)(F)F)c1)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C22H24F4N2O3/c1-14(28-12-16-7-8-18(23)11-17(16)13-28)4-5-15-6-9-19(30-21(29)27(2)3)20(10-15)31-22(24,25)26/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyJWOJDKMHSKNBEA-UHFFFAOYSA-N
MW440.44 g/mol
LogP5.12
Rot. Bonds6

About [4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate

[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate (PubChem CID 123744515) has the molecular formula C22H24F4N2O3 and a molecular weight of 440.44 g/mol. Its IUPAC name is [4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate
PubChem CID123744515
Molecular FormulaC22H24F4N2O3
Molecular Weight440.44 g/mol
Exact Mass440.17
IUPAC Name[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate
SMILESCC(CCc1ccc(OC(=O)N(C)C)c(OC(F)(F)F)c1)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C22H24F4N2O3/c1-14(28-12-16-7-8-18(23)11-17(16)13-28)4-5-15-6-9-19(30-21(29)27(2)3)20(10-15)31-22(24,25)26/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyJWOJDKMHSKNBEA-UHFFFAOYSA-N
XLogP5.12
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate (CID 123744515) is [4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate is CC(CCc1ccc(OC(=O)N(C)C)c(OC(F)(F)F)c1)N1Cc2ccc(F)cc2C1.
What is the InChIKey of [4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate?
The InChIKey is JWOJDKMHSKNBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O3/c1-14(28-12-16-7-8-18(23)11-17(16)13-28)4-5-15-6-9-19(30-21(29)27(2)3)20(10-15)31-22(24,25)26/h6-11,14H,4-5,12-13H2,1-3H3.
What are the key properties of [4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate?
[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate has a molecular weight of 440.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-(trifluoromethoxy)phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 123744515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).