propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate

C30H38F3NO3 — CID 90037479

IUPACpropan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC1CCC(Oc2ccc3cccc(CN4C5CCC4CC(C(=O)OC(C)C)C5)c3c2C(F)(F)F)CC1
InChIInChI=1S/C30H38F3NO3/c1-18(2)36-29(35)22-15-23-10-11-24(16-22)34(23)17-21-6-4-5-20-9-14-26(28(27(20)21)30(31,32)33)37-25-12-7-19(3)8-13-25/h4-6,9,14,18-19,22-25H,7-8,10-13,15-17H2,1-3H3
InChIKeyIIDBNAJIIBVTEN-UHFFFAOYSA-N
MW517.63 g/mol
LogP7.51
Rot. Bonds6

About propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate

propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90037479) has the molecular formula C30H38F3NO3 and a molecular weight of 517.63 g/mol. Its IUPAC name is propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90037479
Molecular FormulaC30H38F3NO3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Namepropan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC1CCC(Oc2ccc3cccc(CN4C5CCC4CC(C(=O)OC(C)C)C5)c3c2C(F)(F)F)CC1
InChIInChI=1S/C30H38F3NO3/c1-18(2)36-29(35)22-15-23-10-11-24(16-22)34(23)17-21-6-4-5-20-9-14-26(28(27(20)21)30(31,32)33)37-25-12-7-19(3)8-13-25/h4-6,9,14,18-19,22-25H,7-8,10-13,15-17H2,1-3H3
InChIKeyIIDBNAJIIBVTEN-UHFFFAOYSA-N
XLogP7.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90037479) is propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate is CC1CCC(Oc2ccc3cccc(CN4C5CCC4CC(C(=O)OC(C)C)C5)c3c2C(F)(F)F)CC1.
What is the InChIKey of propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is IIDBNAJIIBVTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3NO3/c1-18(2)36-29(35)22-15-23-10-11-24(16-22)34(23)17-21-6-4-5-20-9-14-26(28(27(20)21)30(31,32)33)37-25-12-7-19(3)8-13-25/h4-6,9,14,18-19,22-25H,7-8,10-13,15-17H2,1-3H3.
What are the key properties of propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 517.63 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90037479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).