methyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate

C31H41F3N2O3 — CID 90051318

IUPACmethyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(NCc3ccc4c(C(F)(F)F)c(OC5CCC(C(C)(C)C)CC5)ccc4n3)(CC1)CC2
InChIInChI=1S/C31H41F3N2O3/c1-28(2,3)20-5-8-22(9-6-20)39-25-12-11-24-23(26(25)31(32,33)34)10-7-21(36-24)19-35-30-16-13-29(14-17-30,15-18-30)27(37)38-4/h7,10-12,20,22,35H,5-6,8-9,13-19H2,1-4H3
InChIKeyQMFMIABCOWYUHX-UHFFFAOYSA-N
MW546.67 g/mol
LogP7.59
Rot. Bonds6

About methyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 90051318) has the molecular formula C31H41F3N2O3 and a molecular weight of 546.67 g/mol. Its IUPAC name is methyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID90051318
Molecular FormulaC31H41F3N2O3
Molecular Weight546.67 g/mol
Exact Mass546.31
IUPAC Namemethyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(NCc3ccc4c(C(F)(F)F)c(OC5CCC(C(C)(C)C)CC5)ccc4n3)(CC1)CC2
InChIInChI=1S/C31H41F3N2O3/c1-28(2,3)20-5-8-22(9-6-20)39-25-12-11-24-23(26(25)31(32,33)34)10-7-21(36-24)19-35-30-16-13-29(14-17-30,15-18-30)27(37)38-4/h7,10-12,20,22,35H,5-6,8-9,13-19H2,1-4H3
InChIKeyQMFMIABCOWYUHX-UHFFFAOYSA-N
XLogP7.59
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate (CID 90051318) is methyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(NCc3ccc4c(C(F)(F)F)c(OC5CCC(C(C)(C)C)CC5)ccc4n3)(CC1)CC2.
What is the InChIKey of methyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is QMFMIABCOWYUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N2O3/c1-28(2,3)20-5-8-22(9-6-20)39-25-12-11-24-23(26(25)31(32,33)34)10-7-21(36-24)19-35-30-16-13-29(14-17-30,15-18-30)27(37)38-4/h7,10-12,20,22,35H,5-6,8-9,13-19H2,1-4H3.
What are the key properties of methyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 546.67 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 90051318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).