[2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

C36H33F3N2O4 — CID 166635926

IUPAC[2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCC(=O)N1C[C@@H]2C[C@H]1C[C@H]2c1ccc(-c2cc(C(=O)OCC(=O)N(C)C)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIInChI=1S/C36H33F3N2O4/c1-21(42)41-19-28-16-30(41)18-32(28)23-4-6-24(7-5-23)33-17-27(35(44)45-20-34(43)40(2)3)15-26-14-25(10-13-31(26)33)22-8-11-29(12-9-22)36(37,38)39/h4-15,17,28,30,32H,16,18-20H2,1-3H3/t28-,30-,32-/m0/s1
InChIKeyQNYGGAOFPLADMN-LVCXIWIQSA-N
MW614.66 g/mol
LogP7.16
Rot. Bonds6

About [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

[2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (PubChem CID 166635926) has the molecular formula C36H33F3N2O4 and a molecular weight of 614.66 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
PubChem CID166635926
Molecular FormulaC36H33F3N2O4
Molecular Weight614.66 g/mol
Exact Mass614.24
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCC(=O)N1C[C@@H]2C[C@H]1C[C@H]2c1ccc(-c2cc(C(=O)OCC(=O)N(C)C)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIInChI=1S/C36H33F3N2O4/c1-21(42)41-19-28-16-30(41)18-32(28)23-4-6-24(7-5-23)33-17-27(35(44)45-20-34(43)40(2)3)15-26-14-25(10-13-31(26)33)22-8-11-29(12-9-22)36(37,38)39/h4-15,17,28,30,32H,16,18-20H2,1-3H3/t28-,30-,32-/m0/s1
InChIKeyQNYGGAOFPLADMN-LVCXIWIQSA-N
XLogP7.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.66
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (CID 166635926) is [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is CC(=O)N1C[C@@H]2C[C@H]1C[C@H]2c1ccc(-c2cc(C(=O)OCC(=O)N(C)C)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is QNYGGAOFPLADMN-LVCXIWIQSA-N. The full InChI is InChI=1S/C36H33F3N2O4/c1-21(42)41-19-28-16-30(41)18-32(28)23-4-6-24(7-5-23)33-17-27(35(44)45-20-34(43)40(2)3)15-26-14-25(10-13-31(26)33)22-8-11-29(12-9-22)36(37,38)39/h4-15,17,28,30,32H,16,18-20H2,1-3H3/t28-,30-,32-/m0/s1.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
[2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 614.66 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-2-acetyl-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 166635926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).