1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride

C27H28ClF6NO5 — CID 162304752

About 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride

1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 162304752) has the molecular formula C27H28ClF6NO5 and a molecular weight of 595.96 g/mol. Its IUPAC name is 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
• PubChem CID: 162304752
• Molecular Formula: C27H28ClF6NO5
• Molecular Weight: 595.96 g/mol
• Exact Mass: 595.16
• IUPAC Name: 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)C1CCN(CC2=Cc3c(F)cc(OCc4ccc(OC(CF)CF)c(C(F)(F)F)c4)cc3OC2)CC1
• InChI: InChI=1S/C27H27F6NO5.ClH/c28-11-20(12-29)39-24-2-1-16(8-22(24)27(31,32)33)14-37-19-9-23(30)21-7-17(15-38-25(21)10-19)13-34-5-3-18(4-6-34)26(35)36;/h1-2,7-10,18,20H,3-6,11-15H2,(H,35,36);1H
• InChIKey: PQBGCRKQTWNZAB-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.96
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?

The IUPAC name of 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride (CID 162304752) is 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(CC2=Cc3c(F)cc(OCc4ccc(OC(CF)CF)c(C(F)(F)F)c4)cc3OC2)CC1.

What is the InChIKey of 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?

The InChIKey is PQBGCRKQTWNZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6NO5.ClH/c28-11-20(12-29)39-24-2-1-16(8-22(24)27(31,32)33)14-37-19-9-23(30)21-7-17(15-38-25(21)10-19)13-34-5-3-18(4-6-34)26(35)36;/h1-2,7-10,18,20H,3-6,11-15H2,(H,35,36);1H.

What are the key properties of 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?

1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 595.96 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 162304752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).