4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide

C28H29F5N4O5S — CID 146298541

IUPAC4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide
SMILESCCS(=O)(=O)c1ncc([C@H](CO)NC(=O)c2ccc(N3C[C@H](c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2)cn1
InChIInChI=1S/C28H29F5N4O5S/c1-2-43(40,41)27-34-12-20(13-35-27)24(15-38)36-25(39)18-5-9-22(10-6-18)37-14-19(11-23(37)16-42-26(29)30)17-3-7-21(8-4-17)28(31,32)33/h3-10,12-13,19,23-24,26,38H,2,11,14-16H2,1H3,(H,36,39)/t19-,23+,24+/m1/s1
InChIKeyJQOJLUNPFDJPPI-YGOYIFOWSA-N
MW628.62 g/mol
LogP4.35
Rot. Bonds11

About 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide

4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide (PubChem CID 146298541) has the molecular formula C28H29F5N4O5S and a molecular weight of 628.62 g/mol. Its IUPAC name is 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide
PubChem CID146298541
Molecular FormulaC28H29F5N4O5S
Molecular Weight628.62 g/mol
Exact Mass628.18
IUPAC Name4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide
SMILESCCS(=O)(=O)c1ncc([C@H](CO)NC(=O)c2ccc(N3C[C@H](c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2)cn1
InChIInChI=1S/C28H29F5N4O5S/c1-2-43(40,41)27-34-12-20(13-35-27)24(15-38)36-25(39)18-5-9-22(10-6-18)37-14-19(11-23(37)16-42-26(29)30)17-3-7-21(8-4-17)28(31,32)33/h3-10,12-13,19,23-24,26,38H,2,11,14-16H2,1H3,(H,36,39)/t19-,23+,24+/m1/s1
InChIKeyJQOJLUNPFDJPPI-YGOYIFOWSA-N
XLogP4.35
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.62
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(2S)-2-(2-fluoroethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146297979
4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468
4-[(2S,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide
CID 156805122
4-[(2S)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298057
N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]-4-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzamide
CID 146298592
4-[(2S)-2-(1,1-difluoroethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298341
4-[(2S)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146298445
4-[6-(difluoromethoxymethyl)-2-hydroxy-3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 156694557
2-[(2S)-2-[2-(difluoromethoxy)ethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 146298706
4-[2-(difluoromethoxymethyl)-4-fluoro-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 146297998
N-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298547
4-[(2S)-2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166646511

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide (CID 146298541) is 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide is CCS(=O)(=O)c1ncc([C@H](CO)NC(=O)c2ccc(N3C[C@H](c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2)cn1.
What is the InChIKey of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide?
The InChIKey is JQOJLUNPFDJPPI-YGOYIFOWSA-N. The full InChI is InChI=1S/C28H29F5N4O5S/c1-2-43(40,41)27-34-12-20(13-35-27)24(15-38)36-25(39)18-5-9-22(10-6-18)37-14-19(11-23(37)16-42-26(29)30)17-3-7-21(8-4-17)28(31,32)33/h3-10,12-13,19,23-24,26,38H,2,11,14-16H2,1H3,(H,36,39)/t19-,23+,24+/m1/s1.
What are the key properties of 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide?
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide has a molecular weight of 628.62 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(2-ethylsulfonylpyrimidin-5-yl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 146298541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).