[2-(dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

C33H31F3N2O3 — CID 53358786

IUPAC[2-(dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCN(C)C(=O)COC(=O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C33H31F3N2O3/c1-38(2)31(39)20-41-32(40)27-18-26-17-25(22-7-10-28(11-8-22)33(34,35)36)9-12-29(26)30(19-27)24-5-3-21(4-6-24)23-13-15-37-16-14-23/h3-12,17-19,23,37H,13-16,20H2,1-2H3
InChIKeyYTIHRLNNYDWBFS-UHFFFAOYSA-N
MW560.62 g/mol
LogP6.90
Rot. Bonds6

About [2-(dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

[2-(dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (PubChem CID 53358786) has the molecular formula C33H31F3N2O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
PubChem CID53358786
Molecular FormulaC33H31F3N2O3
Molecular Weight560.62 g/mol
Exact Mass560.23
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCN(C)C(=O)COC(=O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C33H31F3N2O3/c1-38(2)31(39)20-41-32(40)27-18-26-17-25(22-7-10-28(11-8-22)33(34,35)36)9-12-29(26)30(19-27)24-5-3-21(4-6-24)23-13-15-37-16-14-23/h3-12,17-19,23,37H,13-16,20H2,1-2H3
InChIKeyYTIHRLNNYDWBFS-UHFFFAOYSA-N
XLogP6.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

S-15261
CID 3074609
[(2-Phenylethyl)carbamoyl]methyl 3,4-dimethylbenzoate
CID 2715809
[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
[2-(Dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 164585412
4-[4-(3-Methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585579
Benzoic acid 4-[(3R,4R)-3-(naphthalen-2-ylmethoxy)-piperidin-4-yl]-benzyl ester
CID 44278968
4-[4-[1-[3-[2-[2-[2-[2-[2-[2-(2-Acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 156011024
4-[4-[1-[3-[2-[2-[2-[2-[2-[2-(2-Aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 156020230
Ethyl (1S,4S,5S)-5-(4-(3-((2-(dimethylamino)-2-oxoethoxy)carbonyl)-6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164946890
[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
US10568876, Example 139
CID 118928374
US10568876, Example 141
CID 130448949

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (CID 53358786) is [2-(dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is CN(C)C(=O)COC(=O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is YTIHRLNNYDWBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N2O3/c1-38(2)31(39)20-41-32(40)27-18-26-17-25(22-7-10-28(11-8-22)33(34,35)36)9-12-29(26)30(19-27)24-5-3-21(4-6-24)23-13-15-37-16-14-23/h3-12,17-19,23,37H,13-16,20H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
[2-(dimethylamino)-2-oxoethyl] 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 560.62 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-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 53358786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).