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

C27H28ClF6NO5 — CID 46209399

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

(3S)-1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 46209399) has the molecular formula C27H28ClF6NO5 and a molecular weight of 595.96 g/mol. Its IUPAC name is (3S)-1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (3S)-1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride
• PubChem CID: 46209399
• Molecular Formula: C27H28ClF6NO5
• Molecular Weight: 595.96 g/mol
• Exact Mass: 595.16
• IUPAC Name: (3S)-1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)[C@H]1CCCN(CC2=Cc3c(F)cc(OCc4ccc(OC(CF)CF)c(C(F)(F)F)c4)cc3OC2)C1
• InChI: InChI=1S/C27H27F6NO5.ClH/c28-10-20(11-29)39-24-4-3-16(7-22(24)27(31,32)33)14-37-19-8-23(30)21-6-17(15-38-25(21)9-19)12-34-5-1-2-18(13-34)26(35)36;/h3-4,6-9,18,20H,1-2,5,10-15H2,(H,35,36);1H/t18-;/m0./s1
• InChIKey: VPAUNLHUFMMASI-FERBBOLQSA-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 (3S)-1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride?

The IUPAC name of (3S)-1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride (CID 46209399) is (3S)-1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride.

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

The canonical SMILES for (3S)-1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1CCCN(CC2=Cc3c(F)cc(OCc4ccc(OC(CF)CF)c(C(F)(F)F)c4)cc3OC2)C1.

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

The InChIKey is VPAUNLHUFMMASI-FERBBOLQSA-N. The full InChI is InChI=1S/C27H27F6NO5.ClH/c28-10-20(11-29)39-24-4-3-16(7-22(24)27(31,32)33)14-37-19-8-23(30)21-6-17(15-38-25(21)9-19)12-34-5-1-2-18(13-34)26(35)36;/h3-4,6-9,18,20H,1-2,5,10-15H2,(H,35,36);1H/t18-;/m0./s1.

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

(3S)-1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-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 (3S)-1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 46209399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).