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

C27H28F6N2O3 — CID 73050897

IUPAC8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)C1CC2CCC(C1)N2C(=O)c1ccc2c(C(F)(F)F)c(NC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C27H28F6N2O3/c28-26(29,30)17-3-5-18(6-4-17)34-22-10-2-14-11-15(1-9-21(14)23(22)27(31,32)33)24(36)35-19-7-8-20(35)13-16(12-19)25(37)38/h1-2,9-11,16-20,34H,3-8,12-13H2,(H,37,38)
InChIKeyYKILMGQOGWAQGL-UHFFFAOYSA-N
MW542.52 g/mol
LogP6.86
Rot. Bonds4

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

8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 73050897) has the molecular formula C27H28F6N2O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID73050897
Molecular FormulaC27H28F6N2O3
Molecular Weight542.52 g/mol
Exact Mass542.20
IUPAC Name8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESO=C(O)C1CC2CCC(C1)N2C(=O)c1ccc2c(C(F)(F)F)c(NC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C27H28F6N2O3/c28-26(29,30)17-3-5-18(6-4-17)34-22-10-2-14-11-15(1-9-21(14)23(22)27(31,32)33)24(36)35-19-7-8-20(35)13-16(12-19)25(37)38/h1-2,9-11,16-20,34H,3-8,12-13H2,(H,37,38)
InChIKeyYKILMGQOGWAQGL-UHFFFAOYSA-N
XLogP6.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 73050897) is 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is O=C(O)C1CC2CCC(C1)N2C(=O)c1ccc2c(C(F)(F)F)c(NC3CCC(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is YKILMGQOGWAQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N2O3/c28-26(29,30)17-3-5-18(6-4-17)34-22-10-2-14-11-15(1-9-21(14)23(22)27(31,32)33)24(36)35-19-7-8-20(35)13-16(12-19)25(37)38/h1-2,9-11,16-20,34H,3-8,12-13H2,(H,37,38).
What are the key properties of 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 542.52 g/mol, XLogP of 6.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 73050897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).