methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate

C30H36F5NO3 — CID 90065281

IUPACmethyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1CC2CCCC(C1)N2Cc1cccc2c(C(C)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc12
InChIInChI=1S/C30H36F5NO3/c1-29(31,32)27-25-8-3-5-18(17-36-21-6-4-7-22(36)16-19(15-21)28(37)38-2)24(25)13-14-26(27)39-23-11-9-20(10-12-23)30(33,34)35/h3,5,8,13-14,19-23H,4,6-7,9-12,15-17H2,1-2H3
InChIKeyFVQDOJNBPVQFRZ-UHFFFAOYSA-N
MW553.61 g/mol
LogP7.76
Rot. Bonds6

About methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate

methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 90065281) has the molecular formula C30H36F5NO3 and a molecular weight of 553.61 g/mol. Its IUPAC name is methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID90065281
Molecular FormulaC30H36F5NO3
Molecular Weight553.61 g/mol
Exact Mass553.26
IUPAC Namemethyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1CC2CCCC(C1)N2Cc1cccc2c(C(C)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc12
InChIInChI=1S/C30H36F5NO3/c1-29(31,32)27-25-8-3-5-18(17-36-21-6-4-7-22(36)16-19(15-21)28(37)38-2)24(25)13-14-26(27)39-23-11-9-20(10-12-23)30(33,34)35/h3,5,8,13-14,19-23H,4,6-7,9-12,15-17H2,1-2H3
InChIKeyFVQDOJNBPVQFRZ-UHFFFAOYSA-N
XLogP7.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate (CID 90065281) is methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate is COC(=O)C1CC2CCCC(C1)N2Cc1cccc2c(C(C)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc12.
What is the InChIKey of methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is FVQDOJNBPVQFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F5NO3/c1-29(31,32)27-25-8-3-5-18(17-36-21-6-4-7-22(36)16-19(15-21)28(37)38-2)24(25)13-14-26(27)39-23-11-9-20(10-12-23)30(33,34)35/h3,5,8,13-14,19-23H,4,6-7,9-12,15-17H2,1-2H3.
What are the key properties of methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 553.61 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 90065281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).