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

C35H33F3N2O4 — CID 164585412

IUPAC[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCC(=O)N1CCC(c2ccc(-c3cc(C(=O)OCC(=O)N(C)C)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C35H33F3N2O4/c1-22(41)40-16-14-25(15-17-40)23-4-6-26(7-5-23)32-20-29(34(43)44-21-33(42)39(2)3)19-28-18-27(10-13-31(28)32)24-8-11-30(12-9-24)35(36,37)38/h4-13,18-20,25H,14-17,21H2,1-3H3
InChIKeyURVGMSBCAUNNDU-UHFFFAOYSA-N
MW602.65 g/mol
LogP7.16
Rot. Bonds6

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

[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (PubChem CID 164585412) has the molecular formula C35H33F3N2O4 and a molecular weight of 602.65 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
PubChem CID164585412
Molecular FormulaC35H33F3N2O4
Molecular Weight602.65 g/mol
Exact Mass602.24
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCC(=O)N1CCC(c2ccc(-c3cc(C(=O)OCC(=O)N(C)C)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C35H33F3N2O4/c1-22(41)40-16-14-25(15-17-40)23-4-6-26(7-5-23)32-20-29(34(43)44-21-33(42)39(2)3)19-28-18-27(10-13-31(28)32)24-8-11-30(12-9-24)35(36,37)38/h4-13,18-20,25H,14-17,21H2,1-3H3
InChIKeyURVGMSBCAUNNDU-UHFFFAOYSA-N
XLogP7.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (CID 164585412) is [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is CC(=O)N1CCC(c2ccc(-c3cc(C(=O)OCC(=O)N(C)C)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is URVGMSBCAUNNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N2O4/c1-22(41)40-16-14-25(15-17-40)23-4-6-26(7-5-23)32-20-29(34(43)44-21-33(42)39(2)3)19-28-18-27(10-13-31(28)32)24-8-11-30(12-9-24)35(36,37)38/h4-13,18-20,25H,14-17,21H2,1-3H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 602.65 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-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 164585412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).