8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C28H33ClF3NO3 — CID 162568828

IUPAC8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESC[C@@H](c1ccc2c(Cl)c(OCC3CCC(C(F)(F)F)CC3)ccc2c1)N1C2CCC1CC(C(=O)O)C2
InChIInChI=1S/C28H33ClF3NO3/c1-16(33-22-8-9-23(33)14-20(13-22)27(34)35)18-4-10-24-19(12-18)5-11-25(26(24)29)36-15-17-2-6-21(7-3-17)28(30,31)32/h4-5,10-12,16-17,20-23H,2-3,6-9,13-15H2,1H3,(H,34,35)/t16-,17?,20?,21?,22?,23?/m0/s1
InChIKeyYBPCFMFBFDIKOF-WAAIKPILSA-N
MW524.02 g/mol
LogP7.63
Rot. Bonds6

About 8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 162568828) has the molecular formula C28H33ClF3NO3 and a molecular weight of 524.02 g/mol. Its IUPAC name is 8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID162568828
Molecular FormulaC28H33ClF3NO3
Molecular Weight524.02 g/mol
Exact Mass523.21
IUPAC Name8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESC[C@@H](c1ccc2c(Cl)c(OCC3CCC(C(F)(F)F)CC3)ccc2c1)N1C2CCC1CC(C(=O)O)C2
InChIInChI=1S/C28H33ClF3NO3/c1-16(33-22-8-9-23(33)14-20(13-22)27(34)35)18-4-10-24-19(12-18)5-11-25(26(24)29)36-15-17-2-6-21(7-3-17)28(30,31)32/h4-5,10-12,16-17,20-23H,2-3,6-9,13-15H2,1H3,(H,34,35)/t16-,17?,20?,21?,22?,23?/m0/s1
InChIKeyYBPCFMFBFDIKOF-WAAIKPILSA-N
XLogP7.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.02
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 162568828) is 8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is C[C@@H](c1ccc2c(Cl)c(OCC3CCC(C(F)(F)F)CC3)ccc2c1)N1C2CCC1CC(C(=O)O)C2.
What is the InChIKey of 8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is YBPCFMFBFDIKOF-WAAIKPILSA-N. The full InChI is InChI=1S/C28H33ClF3NO3/c1-16(33-22-8-9-23(33)14-20(13-22)27(34)35)18-4-10-24-19(12-18)5-11-25(26(24)29)36-15-17-2-6-21(7-3-17)28(30,31)32/h4-5,10-12,16-17,20-23H,2-3,6-9,13-15H2,1H3,(H,34,35)/t16-,17?,20?,21?,22?,23?/m0/s1.
What are the key properties of 8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 524.02 g/mol, XLogP of 7.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-[5-chloro-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 162568828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).