ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone

C23H29F3N2O3 — CID 145415413

IUPACethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
SMILESCC.CN(c1ccccc1C(F)(F)F)C1CCN(C(=O)COc2ccc(CO)cc2)C1
InChIInChI=1S/C21H23F3N2O3.C2H6/c1-25(19-5-3-2-4-18(19)21(22,23)24)16-10-11-26(12-16)20(28)14-29-17-8-6-15(13-27)7-9-17;1-2/h2-9,16,27H,10-14H2,1H3;1-2H3
InChIKeyJNZSCSOFZFWGSS-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.34
Rot. Bonds6

About ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone

ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone (PubChem CID 145415413) has the molecular formula C23H29F3N2O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Nameethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
PubChem CID145415413
Molecular FormulaC23H29F3N2O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Nameethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
SMILESCC.CN(c1ccccc1C(F)(F)F)C1CCN(C(=O)COc2ccc(CO)cc2)C1
InChIInChI=1S/C21H23F3N2O3.C2H6/c1-25(19-5-3-2-4-18(19)21(22,23)24)16-10-11-26(12-16)20(28)14-29-17-8-6-15(13-27)7-9-17;1-2/h2-9,16,27H,10-14H2,1H3;1-2H3
InChIKeyJNZSCSOFZFWGSS-UHFFFAOYSA-N
XLogP4.34
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415295
ethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone
CID 145415344
2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone
CID 155163660
2-amino-1-[4-[N-methyl-2-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 67480079
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone
CID 145415414
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
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane
CID 145415545
2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 159728482
2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415459
2-(4-chlorophenoxy)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 110442714
2-(4-aminophenoxy)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 63168515
ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol
CID 164906069

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone?
The IUPAC name of ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone (CID 145415413) is ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone is CC.CN(c1ccccc1C(F)(F)F)C1CCN(C(=O)COc2ccc(CO)cc2)C1.
What is the InChIKey of ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone?
The InChIKey is JNZSCSOFZFWGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3.C2H6/c1-25(19-5-3-2-4-18(19)21(22,23)24)16-10-11-26(12-16)20(28)14-29-17-8-6-15(13-27)7-9-17;1-2/h2-9,16,27H,10-14H2,1H3;1-2H3.
What are the key properties of ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone?
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone has a molecular weight of 438.49 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 145415413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).