8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C28H35F2NO3 — CID 90025699

IUPAC8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3cc(CCN4C5CCC4CC(C(=O)O)C5)ccc3c2C(F)F)CC1
InChIInChI=1S/C28H35F2NO3/c1-17-2-8-23(9-3-17)34-25-11-5-19-14-18(4-10-24(19)26(25)27(29)30)12-13-31-21-6-7-22(31)16-20(15-21)28(32)33/h4-5,10-11,14,17,20-23,27H,2-3,6-9,12-13,15-16H2,1H3,(H,32,33)
InChIKeyRZIGOHUNHZXGFZ-UHFFFAOYSA-N
MW471.59 g/mol
LogP6.61
Rot. Bonds7

About 8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90025699) has the molecular formula C28H35F2NO3 and a molecular weight of 471.59 g/mol. Its IUPAC name is 8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID90025699
Molecular FormulaC28H35F2NO3
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3cc(CCN4C5CCC4CC(C(=O)O)C5)ccc3c2C(F)F)CC1
InChIInChI=1S/C28H35F2NO3/c1-17-2-8-23(9-3-17)34-25-11-5-19-14-18(4-10-24(19)26(25)27(29)30)12-13-31-21-6-7-22(31)16-20(15-21)28(32)33/h4-5,10-11,14,17,20-23,27H,2-3,6-9,12-13,15-16H2,1H3,(H,32,33)
InChIKeyRZIGOHUNHZXGFZ-UHFFFAOYSA-N
XLogP6.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90025699) is 8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CC1CCC(Oc2ccc3cc(CCN4C5CCC4CC(C(=O)O)C5)ccc3c2C(F)F)CC1.
What is the InChIKey of 8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is RZIGOHUNHZXGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2NO3/c1-17-2-8-23(9-3-17)34-25-11-5-19-14-18(4-10-24(19)26(25)27(29)30)12-13-31-21-6-7-22(31)16-20(15-21)28(32)33/h4-5,10-11,14,17,20-23,27H,2-3,6-9,12-13,15-16H2,1H3,(H,32,33).
What are the key properties of 8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 471.59 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90025699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).