3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide

C23H22F3N3O4 — CID 10139522

IUPAC3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide
SMILESNC(=O)c1cccc(CN(CC(F)(F)F)C(=O)C(=O)N2CCC(c3ccccc3)CC2=O)c1
InChIInChI=1S/C23H22F3N3O4/c24-23(25,26)14-28(13-15-5-4-8-18(11-15)20(27)31)21(32)22(33)29-10-9-17(12-19(29)30)16-6-2-1-3-7-16/h1-8,11,17H,9-10,12-14H2,(H2,27,31)
InChIKeyWHQGCJHVVKHLJT-UHFFFAOYSA-N
MW461.44 g/mol
LogP2.61
Rot. Bonds5

About 3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide

3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide (PubChem CID 10139522) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide
PubChem CID10139522
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide
SMILESNC(=O)c1cccc(CN(CC(F)(F)F)C(=O)C(=O)N2CCC(c3ccccc3)CC2=O)c1
InChIInChI=1S/C23H22F3N3O4/c24-23(25,26)14-28(13-15-5-4-8-18(11-15)20(27)31)21(32)22(33)29-10-9-17(12-19(29)30)16-6-2-1-3-7-16/h1-8,11,17H,9-10,12-14H2,(H2,27,31)
InChIKeyWHQGCJHVVKHLJT-UHFFFAOYSA-N
XLogP2.61
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide?
The IUPAC name of 3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide (CID 10139522) is 3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide.
What is the SMILES notation for 3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide?
The canonical SMILES for 3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide is NC(=O)c1cccc(CN(CC(F)(F)F)C(=O)C(=O)N2CCC(c3ccccc3)CC2=O)c1.
What is the InChIKey of 3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide?
The InChIKey is WHQGCJHVVKHLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c24-23(25,26)14-28(13-15-5-4-8-18(11-15)20(27)31)21(32)22(33)29-10-9-17(12-19(29)30)16-6-2-1-3-7-16/h1-8,11,17H,9-10,12-14H2,(H2,27,31).
What are the key properties of 3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide?
3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide has a molecular weight of 461.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-oxo-2-(2-oxo-4-phenylpiperidin-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]methyl]benzamide is sourced from PubChem (CID 10139522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).