8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C28H34F3NO3 — CID 90028310

IUPAC8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc([C@H](C)N4C5CCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3NO3/c1-16-3-10-23(11-4-16)35-25-12-7-18-5-6-19(15-24(18)26(25)28(29,30)31)17(2)32-21-8-9-22(32)14-20(13-21)27(33)34/h5-7,12,15-17,20-23H,3-4,8-11,13-14H2,1-2H3,(H,33,34)/t16?,17-,20?,21?,22?,23?/m0/s1
InChIKeyTVBVJNRYMZQZLO-QBOUSDEDSA-N
MW489.58 g/mol
LogP7.20
Rot. Bonds5

About 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90028310) has the molecular formula C28H34F3NO3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID90028310
Molecular FormulaC28H34F3NO3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc([C@H](C)N4C5CCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3NO3/c1-16-3-10-23(11-4-16)35-25-12-7-18-5-6-19(15-24(18)26(25)28(29,30)31)17(2)32-21-8-9-22(32)14-20(13-21)27(33)34/h5-7,12,15-17,20-23H,3-4,8-11,13-14H2,1-2H3,(H,33,34)/t16?,17-,20?,21?,22?,23?/m0/s1
InChIKeyTVBVJNRYMZQZLO-QBOUSDEDSA-N
XLogP7.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90028310) is 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CC1CCC(Oc2ccc3ccc([C@H](C)N4C5CCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1.
What is the InChIKey of 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is TVBVJNRYMZQZLO-QBOUSDEDSA-N. The full InChI is InChI=1S/C28H34F3NO3/c1-16-3-10-23(11-4-16)35-25-12-7-18-5-6-19(15-24(18)26(25)28(29,30)31)17(2)32-21-8-9-22(32)14-20(13-21)27(33)34/h5-7,12,15-17,20-23H,3-4,8-11,13-14H2,1-2H3,(H,33,34)/t16?,17-,20?,21?,22?,23?/m0/s1.
What are the key properties of 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 489.58 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90028310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).