8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C26H29ClF3NO3 — CID 90027345

IUPAC8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)C1CC2CCC(C1)N2Cc1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(Cl)c2c1
InChIInChI=1S/C26H29ClF3NO3/c27-24-22-11-15(14-31-19-6-7-20(31)13-17(12-19)25(32)33)1-2-16(22)3-10-23(24)34-21-8-4-18(5-9-21)26(28,29)30/h1-3,10-11,17-21H,4-9,12-14H2,(H,32,33)
InChIKeyYSAPOULMEHXWHI-UHFFFAOYSA-N
MW495.97 g/mol
LogP6.82
Rot. Bonds5

About 8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90027345) has the molecular formula C26H29ClF3NO3 and a molecular weight of 495.97 g/mol. Its IUPAC name is 8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID90027345
Molecular FormulaC26H29ClF3NO3
Molecular Weight495.97 g/mol
Exact Mass495.18
IUPAC Name8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)C1CC2CCC(C1)N2Cc1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(Cl)c2c1
InChIInChI=1S/C26H29ClF3NO3/c27-24-22-11-15(14-31-19-6-7-20(31)13-17(12-19)25(32)33)1-2-16(22)3-10-23(24)34-21-8-4-18(5-9-21)26(28,29)30/h1-3,10-11,17-21H,4-9,12-14H2,(H,32,33)
InChIKeyYSAPOULMEHXWHI-UHFFFAOYSA-N
XLogP6.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90027345) is 8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is O=C(O)C1CC2CCC(C1)N2Cc1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(Cl)c2c1.
What is the InChIKey of 8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is YSAPOULMEHXWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3NO3/c27-24-22-11-15(14-31-19-6-7-20(31)13-17(12-19)25(32)33)1-2-16(22)3-10-23(24)34-21-8-4-18(5-9-21)26(28,29)30/h1-3,10-11,17-21H,4-9,12-14H2,(H,32,33).
What are the key properties of 8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 495.97 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90027345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).