3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid

C27H23F7N2O3S — CID 176716825

About 3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid

3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid (PubChem CID 176716825) has the molecular formula C27H23F7N2O3S and a molecular weight of 588.55 g/mol. Its IUPAC name is 3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid
• PubChem CID: 176716825
• Molecular Formula: C27H23F7N2O3S
• Molecular Weight: 588.55 g/mol
• Exact Mass: 588.13
• IUPAC Name: 3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid
• SMILES: CC(F)(F)CCC1CN(c2cccc(F)c2)c2cc(C(F)(F)F)c(OCc3cccnc3C(=O)O)cc2SC1F
• InChI: InChI=1S/C27H23F7N2O3S/c1-26(30,31)8-7-15-13-36(18-6-2-5-17(28)10-18)20-11-19(27(32,33)34)21(12-22(20)40-24(15)29)39-14-16-4-3-9-35-23(16)25(37)38/h2-6,9-12,15,24H,7-8,13-14H2,1H3,(H,37,38)
• InChIKey: KHQJJKQJJSWLTD-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.55
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid (CID 176716825) is 3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid is CC(F)(F)CCC1CN(c2cccc(F)c2)c2cc(C(F)(F)F)c(OCc3cccnc3C(=O)O)cc2SC1F.

What is the InChIKey of 3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid?

The InChIKey is KHQJJKQJJSWLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F7N2O3S/c1-26(30,31)8-7-15-13-36(18-6-2-5-17(28)10-18)20-11-19(27(32,33)34)21(12-22(20)40-24(15)29)39-14-16-4-3-9-35-23(16)25(37)38/h2-6,9-12,15,24H,7-8,13-14H2,1H3,(H,37,38).

What are the key properties of 3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid?

3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid has a molecular weight of 588.55 g/mol, XLogP of 8.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 176716825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).