4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

About 4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (PubChem CID 166644491) has the molecular formula C32H35F5N2O6S and a molecular weight of 670.70 g/mol. Its IUPAC name is 4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name	4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
PubChem CID	166644491
Molecular Formula	C32H35F5N2O6S
Molecular Weight	670.70 g/mol
Exact Mass	670.21
IUPAC Name	4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
SMILES	CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COCCC(F)F)cc2)cc1
InChI	InChI=1S/C32H35F5N2O6S/c1-2-46(42,43)28-13-5-21(6-14-28)29(19-40)38-31(41)22-3-9-24(10-4-22)39-18-27(17-25(39)20-44-16-15-30(33)34)45-26-11-7-23(8-12-26)32(35,36)37/h3-14,25,27,29-30,40H,2,15-20H2,1H3,(H,38,41)/t25-,27+,29?/m0/s1
InChIKey	AMHAUYLVXAPAPJ-FCMLDSNUSA-N
XLogP	5.66
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.70
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

The IUPAC name of 4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (CID 166644491) is 4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.

What is the SMILES notation for 4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

The canonical SMILES for 4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc(N3C[C@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COCCC(F)F)cc2)cc1.

What is the InChIKey of 4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

The InChIKey is AMHAUYLVXAPAPJ-FCMLDSNUSA-N. The full InChI is InChI=1S/C32H35F5N2O6S/c1-2-46(42,43)28-13-5-21(6-14-28)29(19-40)38-31(41)22-3-9-24(10-4-22)39-18-27(17-25(39)20-44-16-15-30(33)34)45-26-11-7-23(8-12-26)32(35,36)37/h3-14,25,27,29-30,40H,2,15-20H2,1H3,(H,38,41)/t25-,27+,29?/m0/s1.

What are the key properties of 4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?

4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide has a molecular weight of 670.70 g/mol, XLogP of 5.66, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 166644491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).