[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

C34H31F3N2O4 — CID 89174553

IUPAC[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCN(C)C(=O)COC(=O)c1cc(-c2ccc(C3CCN(C=O)CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C34H31F3N2O4/c1-38(2)32(41)20-43-33(42)28-18-27-17-26(23-7-10-29(11-8-23)34(35,36)37)9-12-30(27)31(19-28)25-5-3-22(4-6-25)24-13-15-39(21-40)16-14-24/h3-12,17-19,21,24H,13-16,20H2,1-2H3
InChIKeyKUZNVFDRLVEGEM-UHFFFAOYSA-N
MW588.63 g/mol
LogP6.77
Rot. Bonds7

About [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (PubChem CID 89174553) has the molecular formula C34H31F3N2O4 and a molecular weight of 588.63 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
PubChem CID89174553
Molecular FormulaC34H31F3N2O4
Molecular Weight588.63 g/mol
Exact Mass588.22
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCN(C)C(=O)COC(=O)c1cc(-c2ccc(C3CCN(C=O)CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C34H31F3N2O4/c1-38(2)32(41)20-43-33(42)28-18-27-17-26(23-7-10-29(11-8-23)34(35,36)37)9-12-30(27)31(19-28)25-5-3-22(4-6-25)24-13-15-39(21-40)16-14-24/h3-12,17-19,21,24H,13-16,20H2,1-2H3
InChIKeyKUZNVFDRLVEGEM-UHFFFAOYSA-N
XLogP6.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (CID 89174553) is [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is CN(C)C(=O)COC(=O)c1cc(-c2ccc(C3CCN(C=O)CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is KUZNVFDRLVEGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N2O4/c1-38(2)32(41)20-43-33(42)28-18-27-17-26(23-7-10-29(11-8-23)34(35,36)37)9-12-30(27)31(19-28)25-5-3-22(4-6-25)24-13-15-39(21-40)16-14-24/h3-12,17-19,21,24H,13-16,20H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 588.63 g/mol, XLogP of 6.77, 7 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-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 89174553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).