2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone

C19H19F3N2O4S — CID 155163660

IUPAC2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(CO)cc1)N1CC[C@H](S(=O)c2ncccc2C(F)(F)F)C1
InChIInChI=1S/C19H19F3N2O4S/c20-19(21,22)16-2-1-8-23-18(16)29(27)15-7-9-24(10-15)17(26)12-28-14-5-3-13(11-25)4-6-14/h1-6,8,15,25H,7,9-12H2/t15-,29?/m0/s1
InChIKeyZKNWVDDPFIZSID-AYBWSJBYSA-N
MW428.43 g/mol
LogP2.38
Rot. Bonds6

About 2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone

2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone (PubChem CID 155163660) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone
PubChem CID155163660
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(CO)cc1)N1CC[C@H](S(=O)c2ncccc2C(F)(F)F)C1
InChIInChI=1S/C19H19F3N2O4S/c20-19(21,22)16-2-1-8-23-18(16)29(27)15-7-9-24(10-15)17(26)12-28-14-5-3-13(11-25)4-6-14/h1-6,8,15,25H,7,9-12H2/t15-,29?/m0/s1
InChIKeyZKNWVDDPFIZSID-AYBWSJBYSA-N
XLogP2.38
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(hydroxymethyl)phenoxy]-1-[3-(3-methylphenyl)sulfinylpyrrolidin-1-yl]ethanone
CID 159955722
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415413
2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 159019995
ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415295
2-(4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78898955
2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415459
2-hydroxysulfanyl-3-(trifluoromethyl)pyridine;[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl hypofluorite
CID 145415296
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone
CID 145415414
2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 159728482
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane
CID 145415545
acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate
CID 145415299

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone (CID 155163660) is 2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone is O=C(COc1ccc(CO)cc1)N1CC[C@H](S(=O)c2ncccc2C(F)(F)F)C1.
What is the InChIKey of 2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone?
The InChIKey is ZKNWVDDPFIZSID-AYBWSJBYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c20-19(21,22)16-2-1-8-23-18(16)29(27)15-7-9-24(10-15)17(26)12-28-14-5-3-13(11-25)4-6-14/h1-6,8,15,25H,7,9-12H2/t15-,29?/m0/s1.
What are the key properties of 2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone?
2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone has a molecular weight of 428.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155163660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).