8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C27H31F3N2O3 — CID 118243926

IUPAC8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC1CCC(Nc2ccc3cc(C(=O)N4C5CCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C27H31F3N2O3/c1-15-2-6-19(7-3-15)31-23-11-5-16-12-17(4-10-22(16)24(23)27(28,29)30)25(33)32-20-8-9-21(32)14-18(13-20)26(34)35/h4-5,10-12,15,18-21,31H,2-3,6-9,13-14H2,1H3,(H,34,35)
InChIKeyOXSGQXWQBRUFNF-UHFFFAOYSA-N
MW488.55 g/mol
LogP6.32
Rot. Bonds4

About 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 118243926) has the molecular formula C27H31F3N2O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID118243926
Molecular FormulaC27H31F3N2O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC1CCC(Nc2ccc3cc(C(=O)N4C5CCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C27H31F3N2O3/c1-15-2-6-19(7-3-15)31-23-11-5-16-12-17(4-10-22(16)24(23)27(28,29)30)25(33)32-20-8-9-21(32)14-18(13-20)26(34)35/h4-5,10-12,15,18-21,31H,2-3,6-9,13-14H2,1H3,(H,34,35)
InChIKeyOXSGQXWQBRUFNF-UHFFFAOYSA-N
XLogP6.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 118243926) is 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CC1CCC(Nc2ccc3cc(C(=O)N4C5CCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is OXSGQXWQBRUFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-15-2-6-19(7-3-15)31-23-11-5-16-12-17(4-10-22(16)24(23)27(28,29)30)25(33)32-20-8-9-21(32)14-18(13-20)26(34)35/h4-5,10-12,15,18-21,31H,2-3,6-9,13-14H2,1H3,(H,34,35).
What are the key properties of 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 488.55 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 118243926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).