(3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid

C26H24F7N3O3 — CID 20599028

About (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid

(3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid (PubChem CID 20599028) has the molecular formula C26H24F7N3O3 and a molecular weight of 559.48 g/mol. Its IUPAC name is (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
• PubChem CID: 20599028
• Molecular Formula: C26H24F7N3O3
• Molecular Weight: 559.48 g/mol
• Exact Mass: 559.17
• IUPAC Name: (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
• SMILES: Cc1cc(F)ccc1[C@H]1CN(C(=O)O)CCN1C(=O)N1CC=CCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H24F7N3O3/c1-15-10-19(27)5-6-20(15)22-14-34(24(38)39)8-9-36(22)23(37)35-7-3-2-4-21(35)16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h2-3,5-6,10-13,21-22H,4,7-9,14H2,1H3,(H,38,39)/t21?,22-/m1/s1
• InChIKey: UYUFHJWKUTXZOZ-FOIFJWKZSA-N
• XLogP: 6.63
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.48
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?

The IUPAC name of (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid (CID 20599028) is (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?

The canonical SMILES for (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid is Cc1cc(F)ccc1[C@H]1CN(C(=O)O)CCN1C(=O)N1CC=CCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?

The InChIKey is UYUFHJWKUTXZOZ-FOIFJWKZSA-N. The full InChI is InChI=1S/C26H24F7N3O3/c1-15-10-19(27)5-6-20(15)22-14-34(24(38)39)8-9-36(22)23(37)35-7-3-2-4-21(35)16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h2-3,5-6,10-13,21-22H,4,7-9,14H2,1H3,(H,38,39)/t21?,22-/m1/s1.

What are the key properties of (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?

(3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid has a molecular weight of 559.48 g/mol, XLogP of 6.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carbonyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 20599028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).