acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate

C20H24F3N3O3S — CID 145415299

IUPACacetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate
SMILESC#C.C/C=N\N=C(/CC(F)(F)F)SC1CCN(C(=O)COc2ccc(CO)cc2)C1
InChIInChI=1S/C18H22F3N3O3S.C2H2/c1-2-22-23-16(9-18(19,20)21)28-15-7-8-24(10-15)17(26)12-27-14-5-3-13(11-25)4-6-14;1-2/h2-6,15,25H,7-12H2,1H3;1-2H/b22-2-,23-16+;
InChIKeyXVUVTEUUOQVATQ-NSIUHJCSSA-N
MW443.49 g/mol
LogP3.50
Rot. Bonds7

About acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate

acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate (PubChem CID 145415299) has the molecular formula C20H24F3N3O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate.

Molecular Properties

Compound Nameacetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate
PubChem CID145415299
Molecular FormulaC20H24F3N3O3S
Molecular Weight443.49 g/mol
Exact Mass443.15
IUPAC Nameacetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate
SMILESC#C.C/C=N\N=C(/CC(F)(F)F)SC1CCN(C(=O)COc2ccc(CO)cc2)C1
InChIInChI=1S/C18H22F3N3O3S.C2H2/c1-2-22-23-16(9-18(19,20)21)28-15-7-8-24(10-15)17(26)12-27-14-5-3-13(11-25)4-6-14;1-2/h2-6,15,25H,7-12H2,1H3;1-2H/b22-2-,23-16+;
InChIKeyXVUVTEUUOQVATQ-NSIUHJCSSA-N
XLogP3.50
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[3-(trifluoromethoxy)phenyl]sulfanylpyrrolidin-1-yl]ethanone
CID 145415414
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-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415459
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415413
methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982042
ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415295
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone
CID 155163660
2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 159728482
2-[4-(aminomethyl)phenoxy]-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103530186
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane
CID 145415545
ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol
CID 164906069

Frequently Asked Questions

What is the IUPAC name of acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate?
The IUPAC name of acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate (CID 145415299) is acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate.
What is the SMILES notation for acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate?
The canonical SMILES for acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate is C#C.C/C=N\N=C(/CC(F)(F)F)SC1CCN(C(=O)COc2ccc(CO)cc2)C1.
What is the InChIKey of acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate?
The InChIKey is XVUVTEUUOQVATQ-NSIUHJCSSA-N. The full InChI is InChI=1S/C18H22F3N3O3S.C2H2/c1-2-22-23-16(9-18(19,20)21)28-15-7-8-24(10-15)17(26)12-27-14-5-3-13(11-25)4-6-14;1-2/h2-6,15,25H,7-12H2,1H3;1-2H/b22-2-,23-16+;.
What are the key properties of acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate?
acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate has a molecular weight of 443.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;[1-[2-[4-(hydroxymethyl)phenoxy]acetyl]pyrrolidin-3-yl] (1E)-N-[(Z)-ethylideneamino]-3,3,3-trifluoropropanimidothioate is sourced from PubChem (CID 145415299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).