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

C28H33F3N2O3 — CID 118243929

IUPACmethyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CCC(C1)N2C(=O)c1ccc2c(C(F)(F)F)c(NC3CCC(C)CC3)ccc2c1
InChIInChI=1S/C28H33F3N2O3/c1-16-3-7-20(8-4-16)32-24-12-6-17-13-18(5-11-23(17)25(24)28(29,30)31)26(34)33-21-9-10-22(33)15-19(14-21)27(35)36-2/h5-6,11-13,16,19-22,32H,3-4,7-10,14-15H2,1-2H3
InChIKeyRCZYIVFIJJEWCR-UHFFFAOYSA-N
MW502.58 g/mol
LogP6.41
Rot. Bonds4

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

methyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 118243929) has the molecular formula C28H33F3N2O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is methyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID118243929
Molecular FormulaC28H33F3N2O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Namemethyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CCC(C1)N2C(=O)c1ccc2c(C(F)(F)F)c(NC3CCC(C)CC3)ccc2c1
InChIInChI=1S/C28H33F3N2O3/c1-16-3-7-20(8-4-16)32-24-12-6-17-13-18(5-11-23(17)25(24)28(29,30)31)26(34)33-21-9-10-22(33)15-19(14-21)27(35)36-2/h5-6,11-13,16,19-22,32H,3-4,7-10,14-15H2,1-2H3
InChIKeyRCZYIVFIJJEWCR-UHFFFAOYSA-N
XLogP6.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 118243929) is methyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1CC2CCC(C1)N2C(=O)c1ccc2c(C(F)(F)F)c(NC3CCC(C)CC3)ccc2c1.
What is the InChIKey of methyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is RCZYIVFIJJEWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O3/c1-16-3-7-20(8-4-16)32-24-12-6-17-13-18(5-11-23(17)25(24)28(29,30)31)26(34)33-21-9-10-22(33)15-19(14-21)27(35)36-2/h5-6,11-13,16,19-22,32H,3-4,7-10,14-15H2,1-2H3.
What are the key properties of methyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[6-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 118243929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).