2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride

C26H32ClF3N2O4 — CID 175372764

About 2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride

2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride (PubChem CID 175372764) has the molecular formula C26H32ClF3N2O4 and a molecular weight of 529.00 g/mol. Its IUPAC name is 2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride
• PubChem CID: 175372764
• Molecular Formula: C26H32ClF3N2O4
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.20
• IUPAC Name: 2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride
• SMILES: COc1ccccc1[C@H](C)C1CC(C(N)=O)(N2CCC(Oc3cccc(C(F)(F)F)c3)C2)CCO1.Cl
• InChI: InChI=1S/C26H31F3N2O4.ClH/c1-17(21-8-3-4-9-22(21)33-2)23-15-25(24(30)32,11-13-34-23)31-12-10-20(16-31)35-19-7-5-6-18(14-19)26(27,28)29;/h3-9,14,17,20,23H,10-13,15-16H2,1-2H3,(H2,30,32);1H/t17-,20?,23?,25?;/m0./s1
• InChIKey: BYOQMSQUYPWUHL-VYVZQEOQSA-N
• XLogP: 4.80
• TPSA: 74.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride?

The IUPAC name of 2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride (CID 175372764) is 2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride.

What is the SMILES notation for 2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride?

The canonical SMILES for 2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride is COc1ccccc1[C@H](C)C1CC(C(N)=O)(N2CCC(Oc3cccc(C(F)(F)F)c3)C2)CCO1.Cl.

What is the InChIKey of 2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride?

The InChIKey is BYOQMSQUYPWUHL-VYVZQEOQSA-N. The full InChI is InChI=1S/C26H31F3N2O4.ClH/c1-17(21-8-3-4-9-22(21)33-2)23-15-25(24(30)32,11-13-34-23)31-12-10-20(16-31)35-19-7-5-6-18(14-19)26(27,28)29;/h3-9,14,17,20,23H,10-13,15-16H2,1-2H3,(H2,30,32);1H/t17-,20?,23?,25?;/m0./s1.

What are the key properties of 2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride?

2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride has a molecular weight of 529.00 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 175372764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).