4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

About 4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (PubChem CID 166646511) has the molecular formula C30H31F5N2O7S and a molecular weight of 658.64 g/mol. Its IUPAC name is 4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name	4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
PubChem CID	166646511
Molecular Formula	C30H31F5N2O7S
Molecular Weight	658.64 g/mol
Exact Mass	658.18
IUPAC Name	4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
SMILES	CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(O)(Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2)cc1
InChI	InChI=1S/C30H31F5N2O7S/c1-2-45(41,42)25-13-5-19(6-14-25)26(16-38)36-27(39)20-3-9-22(10-4-20)37-18-29(40,15-23(37)17-43-28(31)32)44-24-11-7-21(8-12-24)30(33,34)35/h3-14,23,26,28,38,40H,2,15-18H2,1H3,(H,36,39)/t23-,26-,29?/m0/s1
InChIKey	CPOFUJIPEIJMEV-RKDYCMNDSA-N
XLogP	4.55
TPSA	125.40 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

The IUPAC name of 4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (CID 166646511) is 4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.

What is the SMILES notation for 4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

The canonical SMILES for 4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(O)(Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2)cc1.

What is the InChIKey of 4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

The InChIKey is CPOFUJIPEIJMEV-RKDYCMNDSA-N. The full InChI is InChI=1S/C30H31F5N2O7S/c1-2-45(41,42)25-13-5-19(6-14-25)26(16-38)36-27(39)20-3-9-22(10-4-20)37-18-29(40,15-23(37)17-43-28(31)32)44-24-11-7-21(8-12-24)30(33,34)35/h3-14,23,26,28,38,40H,2,15-18H2,1H3,(H,36,39)/t23-,26-,29?/m0/s1.

What are the key properties of 4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide has a molecular weight of 658.64 g/mol, XLogP of 4.55, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 166646511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).