[2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

C34H29F3N2O4 — CID 166636212

IUPAC[2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCN(C)C(=O)COC(=O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3C(=O)N4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C34H29F3N2O4/c1-39(2)31(40)18-43-33(42)24-14-23-13-22(19-7-10-25(11-8-19)34(35,36)37)9-12-27(23)28(15-24)20-3-5-21(6-4-20)29-16-26-17-30(29)32(41)38-26/h3-15,26,29-30H,16-18H2,1-2H3,(H,38,41)/t26-,29+,30-/m1/s1
InChIKeyBIQFOSBPCMXVKY-JJZPZGAKSA-N
MW586.61 g/mol
LogP6.43
Rot. Bonds6

About [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-3-oxo-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)-3-oxo-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (PubChem CID 166636212) has the molecular formula C34H29F3N2O4 and a molecular weight of 586.61 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-3-oxo-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)-3-oxo-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
PubChem CID166636212
Molecular FormulaC34H29F3N2O4
Molecular Weight586.61 g/mol
Exact Mass586.21
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCN(C)C(=O)COC(=O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3C(=O)N4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C34H29F3N2O4/c1-39(2)31(40)18-43-33(42)24-14-23-13-22(19-7-10-25(11-8-19)34(35,36)37)9-12-27(23)28(15-24)20-3-5-21(6-4-20)29-16-26-17-30(29)32(41)38-26/h3-15,26,29-30H,16-18H2,1-2H3,(H,38,41)/t26-,29+,30-/m1/s1
InChIKeyBIQFOSBPCMXVKY-JJZPZGAKSA-N
XLogP6.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-3-oxo-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)-3-oxo-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)-3-oxo-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (CID 166636212) is [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-3-oxo-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)-3-oxo-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)-3-oxo-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is CN(C)C(=O)COC(=O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3C(=O)N4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-3-oxo-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is BIQFOSBPCMXVKY-JJZPZGAKSA-N. The full InChI is InChI=1S/C34H29F3N2O4/c1-39(2)31(40)18-43-33(42)24-14-23-13-22(19-7-10-25(11-8-19)34(35,36)37)9-12-27(23)28(15-24)20-3-5-21(6-4-20)29-16-26-17-30(29)32(41)38-26/h3-15,26,29-30H,16-18H2,1-2H3,(H,38,41)/t26-,29+,30-/m1/s1.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1R,4R,5R)-3-oxo-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)-3-oxo-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 586.61 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 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)-3-oxo-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 166636212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).