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

C30H30F6N2O6S — CID 156774567

IUPAC4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2F)cc1
InChIInChI=1S/C30H30F6N2O6S/c1-2-45(41,42)24-10-3-18(4-11-24)27(16-39)37-28(40)25-12-7-20(14-26(25)31)38-15-23(13-21(38)17-43-29(32)33)44-22-8-5-19(6-9-22)30(34,35)36/h3-12,14,21,23,27,29,39H,2,13,15-17H2,1H3,(H,37,40)/t21-,23-,27-/m0/s1
InChIKeyGNTUMTUQJZJAQR-MYIHVTGJSA-N
MW660.63 g/mol
LogP5.37
Rot. Bonds12

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

4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 156774567) has the molecular formula C30H30F6N2O6S and a molecular weight of 660.63 g/mol. Its IUPAC name is 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID156774567
Molecular FormulaC30H30F6N2O6S
Molecular Weight660.63 g/mol
Exact Mass660.17
IUPAC Name4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2F)cc1
InChIInChI=1S/C30H30F6N2O6S/c1-2-45(41,42)24-10-3-18(4-11-24)27(16-39)37-28(40)25-12-7-20(14-26(25)31)38-15-23(13-21(38)17-43-29(32)33)44-22-8-5-19(6-9-22)30(34,35)36/h3-12,14,21,23,27,29,39H,2,13,15-17H2,1H3,(H,37,40)/t21-,23-,27-/m0/s1
InChIKeyGNTUMTUQJZJAQR-MYIHVTGJSA-N
XLogP5.37
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.63
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 156774567) is 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2F)cc1.
What is the InChIKey of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is GNTUMTUQJZJAQR-MYIHVTGJSA-N. The full InChI is InChI=1S/C30H30F6N2O6S/c1-2-45(41,42)24-10-3-18(4-11-24)27(16-39)37-28(40)25-12-7-20(14-26(25)31)38-15-23(13-21(38)17-43-29(32)33)44-22-8-5-19(6-9-22)30(34,35)36/h3-12,14,21,23,27,29,39H,2,13,15-17H2,1H3,(H,37,40)/t21-,23-,27-/m0/s1.
What are the key properties of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 660.63 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 156774567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).