N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide

C27H28F3N3O5S — CID 166646514

IUPACN-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CCC(Oc4ccc(C(F)(F)F)cc4)C3)cc2)nc1
InChIInChI=1S/C27H28F3N3O5S/c1-2-39(36,37)23-11-12-24(31-15-23)25(17-34)32-26(35)18-3-7-20(8-4-18)33-14-13-22(16-33)38-21-9-5-19(6-10-21)27(28,29)30/h3-12,15,22,25,34H,2,13-14,16-17H2,1H3,(H,32,35)/t22?,25-/m0/s1
InChIKeyLCKXBNMPEUFSOM-TUXUZCGSSA-N
MW563.60 g/mol
LogP4.02
Rot. Bonds9

About N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide

N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (PubChem CID 166646514) has the molecular formula C27H28F3N3O5S and a molecular weight of 563.60 g/mol. Its IUPAC name is N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
PubChem CID166646514
Molecular FormulaC27H28F3N3O5S
Molecular Weight563.60 g/mol
Exact Mass563.17
IUPAC NameN-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CCC(Oc4ccc(C(F)(F)F)cc4)C3)cc2)nc1
InChIInChI=1S/C27H28F3N3O5S/c1-2-39(36,37)23-11-12-24(31-15-23)25(17-34)32-26(35)18-3-7-20(8-4-18)33-14-13-22(16-33)38-21-9-5-19(6-10-21)27(28,29)30/h3-12,15,22,25,34H,2,13-14,16-17H2,1H3,(H,32,35)/t22?,25-/m0/s1
InChIKeyLCKXBNMPEUFSOM-TUXUZCGSSA-N
XLogP4.02
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]benzamide
CID 156773836
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]-6-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 166646428
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,4R)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide
CID 156805113
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 156774641
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]benzamide
CID 166646550
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646697
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide
CID 167377607
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166058456
N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-6-[(2S)-2-(trifluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146298485

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
The IUPAC name of N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (CID 166646514) is N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CCC(Oc4ccc(C(F)(F)F)cc4)C3)cc2)nc1.
What is the InChIKey of N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
The InChIKey is LCKXBNMPEUFSOM-TUXUZCGSSA-N. The full InChI is InChI=1S/C27H28F3N3O5S/c1-2-39(36,37)23-11-12-24(31-15-23)25(17-34)32-26(35)18-3-7-20(8-4-18)33-14-13-22(16-33)38-21-9-5-19(6-10-21)27(28,29)30/h3-12,15,22,25,34H,2,13-14,16-17H2,1H3,(H,32,35)/t22?,25-/m0/s1.
What are the key properties of N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?
N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide has a molecular weight of 563.60 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 166646514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).