1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid

C25H21Cl2F3N2O3 — CID 146494254

About 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid

1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 146494254) has the molecular formula C25H21Cl2F3N2O3 and a molecular weight of 525.35 g/mol. Its IUPAC name is 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
• PubChem CID: 146494254
• Molecular Formula: C25H21Cl2F3N2O3
• Molecular Weight: 525.35 g/mol
• Exact Mass: 524.09
• IUPAC Name: 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
• SMILES: Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CC=CC(C(=O)O)C3)c1Cl)n2C
• InChI: InChI=1S/C25H21Cl2F3N2O3/c1-13-8-15(25(28,29)30)9-21-18(13)10-16(31(21)2)11-19-20(26)6-5-17(22(19)27)23(33)32-7-3-4-14(12-32)24(34)35/h3-6,8-10,14H,7,11-12H2,1-2H3,(H,34,35)
• InChIKey: IHHCIQVSQNLFRD-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.35
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?

The IUPAC name of 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid (CID 146494254) is 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid.

What is the SMILES notation for 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?

The canonical SMILES for 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid is Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CC=CC(C(=O)O)C3)c1Cl)n2C.

What is the InChIKey of 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?

The InChIKey is IHHCIQVSQNLFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O3/c1-13-8-15(25(28,29)30)9-21-18(13)10-16(31(21)2)11-19-20(26)6-5-17(22(19)27)23(33)32-7-3-4-14(12-32)24(34)35/h3-6,8-10,14H,7,11-12H2,1-2H3,(H,34,35).

What are the key properties of 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?

1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 525.35 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 146494254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).