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

C25H28ClF3N2O3 — CID 175239487

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

2-[(1S)-1-(3-chlorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide (PubChem CID 175239487) has the molecular formula C25H28ClF3N2O3 and a molecular weight of 496.96 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chlorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S)-1-(3-chlorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
• PubChem CID: 175239487
• Molecular Formula: C25H28ClF3N2O3
• Molecular Weight: 496.96 g/mol
• Exact Mass: 496.17
• IUPAC Name: 2-[(1S)-1-(3-chlorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
• SMILES: C[C@@H](c1cccc(Cl)c1)C1CC(C(N)=O)(N2CCC(Oc3cccc(C(F)(F)F)c3)C2)CCO1
• InChI: InChI=1S/C25H28ClF3N2O3/c1-16(17-4-2-6-19(26)12-17)22-14-24(23(30)32,9-11-33-22)31-10-8-21(15-31)34-20-7-3-5-18(13-20)25(27,28)29/h2-7,12-13,16,21-22H,8-11,14-15H2,1H3,(H2,30,32)/t16-,21?,22?,24?/m0/s1
• InChIKey: RQPZUMUPBJYFBF-GHQNKDIBSA-N
• XLogP: 5.02
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.96
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-1-(3-chlorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide (CID 175239487) is 2-[(1S)-1-(3-chlorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide.

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

The canonical SMILES for 2-[(1S)-1-(3-chlorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide is C[C@@H](c1cccc(Cl)c1)C1CC(C(N)=O)(N2CCC(Oc3cccc(C(F)(F)F)c3)C2)CCO1.

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

The InChIKey is RQPZUMUPBJYFBF-GHQNKDIBSA-N. The full InChI is InChI=1S/C25H28ClF3N2O3/c1-16(17-4-2-6-19(26)12-17)22-14-24(23(30)32,9-11-33-22)31-10-8-21(15-31)34-20-7-3-5-18(13-20)25(27,28)29/h2-7,12-13,16,21-22H,8-11,14-15H2,1H3,(H2,30,32)/t16-,21?,22?,24?/m0/s1.

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

2-[(1S)-1-(3-chlorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide has a molecular weight of 496.96 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(3-chlorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide is sourced from PubChem (CID 175239487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).