1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

C29H26F3NO4S — CID 58438803

About 1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 58438803) has the molecular formula C29H26F3NO4S and a molecular weight of 541.59 g/mol. Its IUPAC name is 1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
• PubChem CID: 58438803
• Molecular Formula: C29H26F3NO4S
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.15
• IUPAC Name: 1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
• SMILES: Cc1cscc1-c1ccc(COc2ccc3c(c2)OCC(CN2CCC=C(C(=O)O)C2)=C3)cc1C(F)(F)F
• InChI: InChI=1S/C29H26F3NO4S/c1-18-16-38-17-25(18)24-7-4-19(10-26(24)29(30,31)32)14-36-23-6-5-21-9-20(15-37-27(21)11-23)12-33-8-2-3-22(13-33)28(34)35/h3-7,9-11,16-17H,2,8,12-15H2,1H3,(H,34,35)
• InChIKey: HAYLZMDOXHRNHB-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?

The IUPAC name of 1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 58438803) is 1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

What is the SMILES notation for 1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?

The canonical SMILES for 1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1cscc1-c1ccc(COc2ccc3c(c2)OCC(CN2CCC=C(C(=O)O)C2)=C3)cc1C(F)(F)F.

What is the InChIKey of 1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?

The InChIKey is HAYLZMDOXHRNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO4S/c1-18-16-38-17-25(18)24-7-4-19(10-26(24)29(30,31)32)14-36-23-6-5-21-9-20(15-37-27(21)11-23)12-33-8-2-3-22(13-33)28(34)35/h3-7,9-11,16-17H,2,8,12-15H2,1H3,(H,34,35).

What are the key properties of 1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?

1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 541.59 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 58438803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).