8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate

C57H72F4N2O6 — CID 157283055

IUPAC8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC1CCC(Oc2ccc3ccc(C(C)N4C5CCC4CC(C(=O)O)C5)cc3c2C(F)F)CC1.COC(=O)C1CC2CCC(C1)N2C(C)c1ccc2ccc(OC3CCC(C)CC3)c(C(F)F)c2c1
InChIInChI=1S/C29H37F2NO3.C28H35F2NO3/c1-17-4-11-24(12-5-17)35-26-13-8-19-6-7-20(16-25(19)27(26)28(30)31)18(2)32-22-9-10-23(32)15-21(14-22)29(33)34-3;1-16-3-10-23(11-4-16)34-25-12-7-18-5-6-19(15-24(18)26(25)27(29)30)17(2)31-21-8-9-22(31)14-20(13-21)28(32)33/h6-8,13,16-18,21-24,28H,4-5,9-12,14-15H2,1-3H3;5-7,12,15-17,20-23,27H,3-4,8-11,13-14H2,1-2H3,(H,32,33)
InChIKeyAZXAXHSUJUYMQG-UHFFFAOYSA-N
MW957.20 g/mol
LogP14.34
Rot. Bonds12

About 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate

8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 157283055) has the molecular formula C57H72F4N2O6 and a molecular weight of 957.20 g/mol. Its IUPAC name is 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID157283055
Molecular FormulaC57H72F4N2O6
Molecular Weight957.20 g/mol
Exact Mass956.53
IUPAC Name8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCC1CCC(Oc2ccc3ccc(C(C)N4C5CCC4CC(C(=O)O)C5)cc3c2C(F)F)CC1.COC(=O)C1CC2CCC(C1)N2C(C)c1ccc2ccc(OC3CCC(C)CC3)c(C(F)F)c2c1
InChIInChI=1S/C29H37F2NO3.C28H35F2NO3/c1-17-4-11-24(12-5-17)35-26-13-8-19-6-7-20(16-25(19)27(26)28(30)31)18(2)32-22-9-10-23(32)15-21(14-22)29(33)34-3;1-16-3-10-23(11-4-16)34-25-12-7-18-5-6-19(15-24(18)26(25)27(29)30)17(2)31-21-8-9-22(31)14-20(13-21)28(32)33/h6-8,13,16-18,21-24,28H,4-5,9-12,14-15H2,1-3H3;5-7,12,15-17,20-23,27H,3-4,8-11,13-14H2,1-2H3,(H,32,33)
InChIKeyAZXAXHSUJUYMQG-UHFFFAOYSA-N
XLogP14.34
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.20
LogP ≤ 514.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

8-[2-[5-(difluoromethyl)-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90025699
methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235923
6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 160899487
8-[1-[8-cyano-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027491
8-[1-[5-chloro-6-(4-methylcyclohexyl)oxynaphthalen-2-yl]propyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90026524
9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90025905
8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027359
1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid
CID 73052781
cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid
CID 73293064
4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 118255510
2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid
CID 147388689
9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane
CID 126489058

Frequently Asked Questions

What is the IUPAC name of 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 157283055) is 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate is CC1CCC(Oc2ccc3ccc(C(C)N4C5CCC4CC(C(=O)O)C5)cc3c2C(F)F)CC1.COC(=O)C1CC2CCC(C1)N2C(C)c1ccc2ccc(OC3CCC(C)CC3)c(C(F)F)c2c1.
What is the InChIKey of 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is AZXAXHSUJUYMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2NO3.C28H35F2NO3/c1-17-4-11-24(12-5-17)35-26-13-8-19-6-7-20(16-25(19)27(26)28(30)31)18(2)32-22-9-10-23(32)15-21(14-22)29(33)34-3;1-16-3-10-23(11-4-16)34-25-12-7-18-5-6-19(15-24(18)26(25)27(29)30)17(2)31-21-8-9-22(31)14-20(13-21)28(32)33/h6-8,13,16-18,21-24,28H,4-5,9-12,14-15H2,1-3H3;5-7,12,15-17,20-23,27H,3-4,8-11,13-14H2,1-2H3,(H,32,33).
What are the key properties of 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 957.20 g/mol, XLogP of 14.34, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid;methyl 8-[1-[8-(difluoromethyl)-7-(4-methylcyclohexyl)oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 157283055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).