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

C28H30F6N2O3 — CID 73051510

IUPACmethyl 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]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(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C28H30F6N2O3/c1-39-26(38)17-13-20-8-9-21(14-17)36(20)25(37)16-2-10-22-15(12-16)3-11-23(24(22)28(32,33)34)35-19-6-4-18(5-7-19)27(29,30)31/h2-3,10-12,17-21,35H,4-9,13-14H2,1H3
InChIKeyLBQZXGORCZJOGJ-UHFFFAOYSA-N
MW556.55 g/mol
LogP6.95
Rot. Bonds4

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

methyl 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 73051510) has the molecular formula C28H30F6N2O3 and a molecular weight of 556.55 g/mol. Its IUPAC name is methyl 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID73051510
Molecular FormulaC28H30F6N2O3
Molecular Weight556.55 g/mol
Exact Mass556.22
IUPAC Namemethyl 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]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(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C28H30F6N2O3/c1-39-26(38)17-13-20-8-9-21(14-17)36(20)25(37)16-2-10-22-15(12-16)3-11-23(24(22)28(32,33)34)35-19-6-4-18(5-7-19)27(29,30)31/h2-3,10-12,17-21,35H,4-9,13-14H2,1H3
InChIKeyLBQZXGORCZJOGJ-UHFFFAOYSA-N
XLogP6.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]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-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 73051510) is methyl 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]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(F)(F)F)CC3)ccc2c1.
What is the InChIKey of methyl 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is LBQZXGORCZJOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N2O3/c1-39-26(38)17-13-20-8-9-21(14-17)36(20)25(37)16-2-10-22-15(12-16)3-11-23(24(22)28(32,33)34)35-19-6-4-18(5-7-19)27(29,30)31/h2-3,10-12,17-21,35H,4-9,13-14H2,1H3.
What are the key properties of methyl 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 556.55 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[5-(trifluoromethyl)-6-[[4-(trifluoromethyl)cyclohexyl]amino]naphthalene-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 73051510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).