N-[(1R)-1-(4-ethylsulfanylphenyl)-2-(2-methyl-1-oxopropan-2-yl)oxyethyl]-4-[(2R,4S)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide

C34H39F3N2O5S — CID 166650276

About N-[(1R)-1-(4-ethylsulfanylphenyl)-2-(2-methyl-1-oxopropan-2-yl)oxyethyl]-4-[(2R,4S)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide

N-[(1R)-1-(4-ethylsulfanylphenyl)-2-(2-methyl-1-oxopropan-2-yl)oxyethyl]-4-[(2R,4S)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (PubChem CID 166650276) has the molecular formula C34H39F3N2O5S and a molecular weight of 644.76 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfanylphenyl)-2-(2-methyl-1-oxopropan-2-yl)oxyethyl]-4-[(2R,4S)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-ethylsulfanylphenyl)-2-(2-methyl-1-oxopropan-2-yl)oxyethyl]-4-[(2R,4S)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
• PubChem CID: 166650276
• Molecular Formula: C34H39F3N2O5S
• Molecular Weight: 644.76 g/mol
• Exact Mass: 644.25
• IUPAC Name: N-[(1R)-1-(4-ethylsulfanylphenyl)-2-(2-methyl-1-oxopropan-2-yl)oxyethyl]-4-[(2R,4S)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
• SMILES: CCSc1ccc([C@H](COC(C)(C)C=O)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3CCO)cc2)cc1
• InChI: InChI=1S/C34H39F3N2O5S/c1-4-45-30-15-7-23(8-16-30)31(21-43-33(2,3)22-41)38-32(42)24-5-11-26(12-6-24)39-20-29(19-27(39)17-18-40)44-28-13-9-25(10-14-28)34(35,36)37/h5-16,22,27,29,31,40H,4,17-21H2,1-3H3,(H,38,42)/t27-,29+,31+/m1/s1
• InChIKey: OOWCXBIWQNSZJJ-QKMMQOFESA-N
• XLogP: 6.69
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.76
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfanylphenyl)-2-(2-methyl-1-oxopropan-2-yl)oxyethyl]-4-[(2R,4S)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?

The IUPAC name of N-[(1R)-1-(4-ethylsulfanylphenyl)-2-(2-methyl-1-oxopropan-2-yl)oxyethyl]-4-[(2R,4S)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (CID 166650276) is N-[(1R)-1-(4-ethylsulfanylphenyl)-2-(2-methyl-1-oxopropan-2-yl)oxyethyl]-4-[(2R,4S)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.

What is the SMILES notation for N-[(1R)-1-(4-ethylsulfanylphenyl)-2-(2-methyl-1-oxopropan-2-yl)oxyethyl]-4-[(2R,4S)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?

The canonical SMILES for N-[(1R)-1-(4-ethylsulfanylphenyl)-2-(2-methyl-1-oxopropan-2-yl)oxyethyl]-4-[(2R,4S)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is CCSc1ccc([C@H](COC(C)(C)C=O)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3CCO)cc2)cc1.

What is the InChIKey of N-[(1R)-1-(4-ethylsulfanylphenyl)-2-(2-methyl-1-oxopropan-2-yl)oxyethyl]-4-[(2R,4S)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?

The InChIKey is OOWCXBIWQNSZJJ-QKMMQOFESA-N. The full InChI is InChI=1S/C34H39F3N2O5S/c1-4-45-30-15-7-23(8-16-30)31(21-43-33(2,3)22-41)38-32(42)24-5-11-26(12-6-24)39-20-29(19-27(39)17-18-40)44-28-13-9-25(10-14-28)34(35,36)37/h5-16,22,27,29,31,40H,4,17-21H2,1-3H3,(H,38,42)/t27-,29+,31+/m1/s1.

What are the key properties of N-[(1R)-1-(4-ethylsulfanylphenyl)-2-(2-methyl-1-oxopropan-2-yl)oxyethyl]-4-[(2R,4S)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?

N-[(1R)-1-(4-ethylsulfanylphenyl)-2-(2-methyl-1-oxopropan-2-yl)oxyethyl]-4-[(2R,4S)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide has a molecular weight of 644.76 g/mol, XLogP of 6.69, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-ethylsulfanylphenyl)-2-(2-methyl-1-oxopropan-2-yl)oxyethyl]-4-[(2R,4S)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 166650276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).