5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid

C23H27F2NO2 — CID 121447156

IUPAC5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid
SMILESCC(CCCC(=O)O)c1c(F)cc(-c2ccccc2NC2CCCC2)cc1F
InChIInChI=1S/C23H27F2NO2/c1-15(7-6-12-22(27)28)23-19(24)13-16(14-20(23)25)18-10-4-5-11-21(18)26-17-8-2-3-9-17/h4-5,10-11,13-15,17,26H,2-3,6-9,12H2,1H3,(H,27,28)
InChIKeySEDTTXSNPSJSAP-UHFFFAOYSA-N
MW387.47 g/mol
LogP6.34
Rot. Bonds8

About 5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid

5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid (PubChem CID 121447156) has the molecular formula C23H27F2NO2 and a molecular weight of 387.47 g/mol. Its IUPAC name is 5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid.

Molecular Properties

Compound Name5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid
PubChem CID121447156
Molecular FormulaC23H27F2NO2
Molecular Weight387.47 g/mol
Exact Mass387.20
IUPAC Name5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid
SMILESCC(CCCC(=O)O)c1c(F)cc(-c2ccccc2NC2CCCC2)cc1F
InChIInChI=1S/C23H27F2NO2/c1-15(7-6-12-22(27)28)23-19(24)13-16(14-20(23)25)18-10-4-5-11-21(18)26-17-8-2-3-9-17/h4-5,10-11,13-15,17,26H,2-3,6-9,12H2,1H3,(H,27,28)
InChIKeySEDTTXSNPSJSAP-UHFFFAOYSA-N
XLogP6.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid?
The IUPAC name of 5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid (CID 121447156) is 5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid.
What is the SMILES notation for 5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid?
The canonical SMILES for 5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid is CC(CCCC(=O)O)c1c(F)cc(-c2ccccc2NC2CCCC2)cc1F.
What is the InChIKey of 5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid?
The InChIKey is SEDTTXSNPSJSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2NO2/c1-15(7-6-12-22(27)28)23-19(24)13-16(14-20(23)25)18-10-4-5-11-21(18)26-17-8-2-3-9-17/h4-5,10-11,13-15,17,26H,2-3,6-9,12H2,1H3,(H,27,28).
What are the key properties of 5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid?
5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid has a molecular weight of 387.47 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid is sourced from PubChem (CID 121447156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).