(1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C28H31F6NO3 — CID 72725208

IUPAC(1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)C1C[C@H]2CCC[C@@H](C1)N2Cc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C28H31F6NO3/c29-27(30,31)19-6-8-22(9-7-19)38-24-11-5-17-12-16(4-10-23(17)25(24)28(32,33)34)15-35-20-2-1-3-21(35)14-18(13-20)26(36)37/h4-5,10-12,18-22H,1-3,6-9,13-15H2,(H,36,37)/t18?,19?,20-,21+,22?
InChIKeyCONSDOVCNZJVGC-QMIIDVESSA-N
MW543.55 g/mol
LogP7.58
Rot. Bonds5

About (1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

(1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 72725208) has the molecular formula C28H31F6NO3 and a molecular weight of 543.55 g/mol. Its IUPAC name is (1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID72725208
Molecular FormulaC28H31F6NO3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name(1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)C1C[C@H]2CCC[C@@H](C1)N2Cc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C28H31F6NO3/c29-27(30,31)19-6-8-22(9-7-19)38-24-11-5-17-12-16(4-10-23(17)25(24)28(32,33)34)15-35-20-2-1-3-21(35)14-18(13-20)26(36)37/h4-5,10-12,18-22H,1-3,6-9,13-15H2,(H,36,37)/t18?,19?,20-,21+,22?
InChIKeyCONSDOVCNZJVGC-QMIIDVESSA-N
XLogP7.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of (1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 72725208) is (1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for (1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for (1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is O=C(O)C1C[C@H]2CCC[C@@H](C1)N2Cc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of (1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is CONSDOVCNZJVGC-QMIIDVESSA-N. The full InChI is InChI=1S/C28H31F6NO3/c29-27(30,31)19-6-8-22(9-7-19)38-24-11-5-17-12-16(4-10-23(17)25(24)28(32,33)34)15-35-20-2-1-3-21(35)14-18(13-20)26(36)37/h4-5,10-12,18-22H,1-3,6-9,13-15H2,(H,36,37)/t18?,19?,20-,21+,22?.
What are the key properties of (1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
(1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 543.55 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 72725208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).