[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate

C18H10F9N3O8S2 — CID 18704221

IUPAC[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate
SMILESC#CCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H10F9N3O8S2/c1-2-5-29-14(32)30(11-4-3-10(7-28)12(6-11)16(19,20)21)13(31)15(29,8-37-39(33,34)17(22,23)24)9-38-40(35,36)18(25,26)27/h1,3-4,6H,5,8-9H2
InChIKeyKSRZLKDLXRKMMF-UHFFFAOYSA-N
MW631.41 g/mol
LogP2.45
Rot. Bonds8

About [1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate

[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate (PubChem CID 18704221) has the molecular formula C18H10F9N3O8S2 and a molecular weight of 631.41 g/mol. Its IUPAC name is [1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate
PubChem CID18704221
Molecular FormulaC18H10F9N3O8S2
Molecular Weight631.41 g/mol
Exact Mass630.98
IUPAC Name[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate
SMILESC#CCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H10F9N3O8S2/c1-2-5-29-14(32)30(11-4-3-10(7-28)12(6-11)16(19,20)21)13(31)15(29,8-37-39(33,34)17(22,23)24)9-38-40(35,36)18(25,26)27/h1,3-4,6H,5,8-9H2
InChIKeyKSRZLKDLXRKMMF-UHFFFAOYSA-N
XLogP2.45
TPSA151.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.41
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360653
ethyl 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetate
CID 22116931
4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 173055273
4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448808
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 15345500
4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 143955967
4-(4-methyl-3-methylsulfonyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91244002
4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 139670457
4-[3-[(2-chlorophenyl)methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360660
4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360663
tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate
CID 175199793

Frequently Asked Questions

What is the IUPAC name of [1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate (CID 18704221) is [1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate is C#CCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate?
The InChIKey is KSRZLKDLXRKMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F9N3O8S2/c1-2-5-29-14(32)30(11-4-3-10(7-28)12(6-11)16(19,20)21)13(31)15(29,8-37-39(33,34)17(22,23)24)9-38-40(35,36)18(25,26)27/h1,3-4,6H,5,8-9H2.
What are the key properties of [1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate?
[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate has a molecular weight of 631.41 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dioxo-3-prop-2-ynyl-4-(trifluoromethylsulfonyloxymethyl)imidazolidin-4-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 18704221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).