ethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone

C25H45F3N4O3 — CID 145415344

IUPACethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone
SMILESC/C=N\NC(CC(F)(F)F)N(C)C1CCN(C(=O)COc2ccc(CO)cc2)C1.CC.CC.CC
InChIInChI=1S/C19H27F3N4O3.3C2H6/c1-3-23-24-17(10-19(20,21)22)25(2)15-8-9-26(11-15)18(28)13-29-16-6-4-14(12-27)5-7-16;3*1-2/h3-7,15,17,24,27H,8-13H2,1-2H3;3*1-2H3/b23-3-;;;
InChIKeyCVECMHNTNUQXLH-DZRSNHMZSA-N
MW506.65 g/mol
LogP5.04
Rot. Bonds9

About ethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone

ethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone (PubChem CID 145415344) has the molecular formula C25H45F3N4O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is ethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone.

Molecular Properties

Compound Nameethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone
PubChem CID145415344
Molecular FormulaC25H45F3N4O3
Molecular Weight506.65 g/mol
Exact Mass506.34
IUPAC Nameethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone
SMILESC/C=N\NC(CC(F)(F)F)N(C)C1CCN(C(=O)COc2ccc(CO)cc2)C1.CC.CC.CC
InChIInChI=1S/C19H27F3N4O3.3C2H6/c1-3-23-24-17(10-19(20,21)22)25(2)15-8-9-26(11-15)18(28)13-29-16-6-4-14(12-27)5-7-16;3*1-2/h3-7,15,17,24,27H,8-13H2,1-2H3;3*1-2H3/b23-3-;;;
InChIKeyCVECMHNTNUQXLH-DZRSNHMZSA-N
XLogP5.04
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415413
acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate
CID 145415299
2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415459
ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415295
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone
CID 145415414
ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol
CID 164906069
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane
CID 145415545
2-[4-(aminomethyl)phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 43585625
1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124613081
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124575482
2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone
CID 155163660

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone?
The IUPAC name of ethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone (CID 145415344) is ethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone.
What is the SMILES notation for ethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone?
The canonical SMILES for ethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone is C/C=N\NC(CC(F)(F)F)N(C)C1CCN(C(=O)COc2ccc(CO)cc2)C1.CC.CC.CC.
What is the InChIKey of ethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone?
The InChIKey is CVECMHNTNUQXLH-DZRSNHMZSA-N. The full InChI is InChI=1S/C19H27F3N4O3.3C2H6/c1-3-23-24-17(10-19(20,21)22)25(2)15-8-9-26(11-15)18(28)13-29-16-6-4-14(12-27)5-7-16;3*1-2/h3-7,15,17,24,27H,8-13H2,1-2H3;3*1-2H3/b23-3-;;;.
What are the key properties of ethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone?
ethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone has a molecular weight of 506.65 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-[[1-[(2Z)-2-ethylidenehydrazinyl]-3,3,3-trifluoropropyl]-methylamino]pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenoxy]ethanone is sourced from PubChem (CID 145415344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).