(1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

C28H31F6NO3 — CID 118235922

About (1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

(1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 118235922) has the molecular formula C28H31F6NO3 and a molecular weight of 543.55 g/mol. Its IUPAC name is (1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
• PubChem CID: 118235922
• Molecular Formula: C28H31F6NO3
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.22
• IUPAC Name: (1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
• SMILES: O=C(O)C1C[C@@H]2C[C@H](C1)CN(Cc1ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c1)C2
• InChI: InChI=1S/C28H31F6NO3/c29-27(30,31)21-3-5-22(6-4-21)38-24-8-2-19-10-16(1-7-23(19)25(24)28(32,33)34)13-35-14-17-9-18(15-35)12-20(11-17)26(36)37/h1-2,7-8,10,17-18,20-22H,3-6,9,11-15H2,(H,36,37)/t17-,18+,20?,21?,22?
• InChIKey: WNDFAQOXQGDTCC-HXCJEMBXSA-N
• XLogP: 7.29
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?

The IUPAC name of (1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (CID 118235922) is (1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid.

What is the SMILES notation for (1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?

The canonical SMILES for (1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid is O=C(O)C1C[C@@H]2C[C@H](C1)CN(Cc1ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c1)C2.

What is the InChIKey of (1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?

The InChIKey is WNDFAQOXQGDTCC-HXCJEMBXSA-N. The full InChI is InChI=1S/C28H31F6NO3/c29-27(30,31)21-3-5-22(6-4-21)38-24-8-2-19-10-16(1-7-23(19)25(24)28(32,33)34)13-35-14-17-9-18(15-35)12-20(11-17)26(36)37/h1-2,7-8,10,17-18,20-22H,3-6,9,11-15H2,(H,36,37)/t17-,18+,20?,21?,22?.

What are the key properties of (1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?

(1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 543.55 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 118235922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).