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

C28H28F4N2O5S — CID 166646697

IUPACN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(F)C(Oc4ccc(C(F)(F)F)cc4)C3)cc2)cc1
InChIInChI=1S/C28H28F4N2O5S/c1-2-40(37,38)23-13-5-18(6-14-23)25(17-35)33-27(36)19-3-9-21(10-4-19)34-15-24(29)26(16-34)39-22-11-7-20(8-12-22)28(30,31)32/h3-14,24-26,35H,2,15-17H2,1H3,(H,33,36)/t24?,25-,26?/m0/s1
InChIKeyXZYPZOKYUAENEQ-JNLGVIEDSA-N
MW580.60 g/mol
LogP4.57
Rot. Bonds9

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

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (PubChem CID 166646697) has the molecular formula C28H28F4N2O5S and a molecular weight of 580.60 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
PubChem CID166646697
Molecular FormulaC28H28F4N2O5S
Molecular Weight580.60 g/mol
Exact Mass580.17
IUPAC NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(F)C(Oc4ccc(C(F)(F)F)cc4)C3)cc2)cc1
InChIInChI=1S/C28H28F4N2O5S/c1-2-40(37,38)23-13-5-18(6-14-23)25(17-35)33-27(36)19-3-9-21(10-4-19)34-15-24(29)26(16-34)39-22-11-7-20(8-12-22)28(30,31)32/h3-14,24-26,35H,2,15-17H2,1H3,(H,33,36)/t24?,25-,26?/m0/s1
InChIKeyXZYPZOKYUAENEQ-JNLGVIEDSA-N
XLogP4.57
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.60
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166644447
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 156774656
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]benzamide
CID 166646550
4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468
(2S,4R)-N,N-diethyl-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxamide
CID 166646611
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 175133925
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 166646428
4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644491
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 156774641
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
CID 146298119
N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646514
4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298341

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (CID 166646697) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC(F)C(Oc4ccc(C(F)(F)F)cc4)C3)cc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
The InChIKey is XZYPZOKYUAENEQ-JNLGVIEDSA-N. The full InChI is InChI=1S/C28H28F4N2O5S/c1-2-40(37,38)23-13-5-18(6-14-23)25(17-35)33-27(36)19-3-9-21(10-4-19)34-15-24(29)26(16-34)39-22-11-7-20(8-12-22)28(30,31)32/h3-14,24-26,35H,2,15-17H2,1H3,(H,33,36)/t24?,25-,26?/m0/s1.
What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide has a molecular weight of 580.60 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 166646697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).