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

C34H31F3N2O3 — CID 164585325

IUPAC[2-(dimethylamino)-2-oxoethyl] 4-[4-[(1S,4S,5S)-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]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C34H31F3N2O3/c1-39(2)32(40)19-42-33(41)25-14-24-13-23(20-7-10-27(11-8-20)34(35,36)37)9-12-29(24)31(16-25)22-5-3-21(4-6-22)30-17-28-15-26(30)18-38-28/h3-14,16,26,28,30,38H,15,17-19H2,1-2H3/t26-,28-,30-/m1/s1
InChIKeyJJPCFPNWRHOYHL-YQKLYGQBSA-N
MW572.63 g/mol
LogP6.90
Rot. Bonds6

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

[2-(dimethylamino)-2-oxoethyl] 4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (PubChem CID 164585325) has the molecular formula C34H31F3N2O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1S,4S,5S)-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-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
PubChem CID164585325
Molecular FormulaC34H31F3N2O3
Molecular Weight572.63 g/mol
Exact Mass572.23
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 4-[4-[(1S,4S,5S)-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]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C34H31F3N2O3/c1-39(2)32(40)19-42-33(41)25-14-24-13-23(20-7-10-27(11-8-20)34(35,36)37)9-12-29(24)31(16-25)22-5-3-21(4-6-22)30-17-28-15-26(30)18-38-28/h3-14,16,26,28,30,38H,15,17-19H2,1-2H3/t26-,28-,30-/m1/s1
InChIKeyJJPCFPNWRHOYHL-YQKLYGQBSA-N
XLogP6.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1S,4S,5S)-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-[(1S,4S,5S)-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-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (CID 164585325) is [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1S,4S,5S)-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-[(1S,4S,5S)-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-[(1S,4S,5S)-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]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is JJPCFPNWRHOYHL-YQKLYGQBSA-N. The full InChI is InChI=1S/C34H31F3N2O3/c1-39(2)32(40)19-42-33(41)25-14-24-13-23(20-7-10-27(11-8-20)34(35,36)37)9-12-29(24)31(16-25)22-5-3-21(4-6-22)30-17-28-15-26(30)18-38-28/h3-14,16,26,28,30,38H,15,17-19H2,1-2H3/t26-,28-,30-/m1/s1.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
[2-(dimethylamino)-2-oxoethyl] 4-[4-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 572.63 g/mol, XLogP of 6.90, 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-[(1S,4S,5S)-2-azabicyclo[2.2.1]heptan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 164585325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).