(3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide

C20H25F3N4O3 — CID 51948108

About (3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide

(3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide (PubChem CID 51948108) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is (3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide.

Molecular Properties

• Compound Name: (3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide
• PubChem CID: 51948108
• Molecular Formula: C20H25F3N4O3
• Molecular Weight: 426.44 g/mol
• Exact Mass: 426.19
• IUPAC Name: (3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide
• SMILES: NC(=O)N1CCC[C@H](C(=O)N[C@@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C20H25F3N4O3/c21-20(22,23)15-6-1-4-13(10-15)16(12-26-8-3-7-17(26)28)25-18(29)14-5-2-9-27(11-14)19(24)30/h1,4,6,10,14,16H,2-3,5,7-9,11-12H2,(H2,24,30)(H,25,29)/t14-,16-/m0/s1
• InChIKey: DAJABYAQLVJANT-HOCLYGCPSA-N
• XLogP: 2.28
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.44
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide?

The IUPAC name of (3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide (CID 51948108) is (3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide.

What is the SMILES notation for (3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide?

The canonical SMILES for (3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide is NC(=O)N1CCC[C@H](C(=O)N[C@@H](CN2CCCC2=O)c2cccc(C(F)(F)F)c2)C1.

What is the InChIKey of (3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide?

The InChIKey is DAJABYAQLVJANT-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c21-20(22,23)15-6-1-4-13(10-15)16(12-26-8-3-7-17(26)28)25-18(29)14-5-2-9-27(11-14)19(24)30/h1,4,6,10,14,16H,2-3,5,7-9,11-12H2,(H2,24,30)(H,25,29)/t14-,16-/m0/s1.

What are the key properties of (3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide?

(3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide has a molecular weight of 426.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 51948108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).