[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite

C27H34FN5O3S — CID 134257391

IUPAC[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite
SMILESCC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2NC(=O)c2nc(C#N)cn2SF)CC1
InChIInChI=1S/C27H34FN5O3S/c1-25(2)10-8-17(9-11-25)22-21(32-24(35)23-30-19(14-29)15-33(23)37-28)7-6-20(31-22)18-12-26(3,4)36-27(5,13-18)16-34/h6-8,15,18,34H,9-13,16H2,1-5H3,(H,32,35)
InChIKeyWTNDFVSDAQSXIK-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.80
Rot. Bonds6

About [4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite

[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite (PubChem CID 134257391) has the molecular formula C27H34FN5O3S and a molecular weight of 527.67 g/mol. Its IUPAC name is [4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite
PubChem CID134257391
Molecular FormulaC27H34FN5O3S
Molecular Weight527.67 g/mol
Exact Mass527.24
IUPAC Name[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite
SMILESCC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2NC(=O)c2nc(C#N)cn2SF)CC1
InChIInChI=1S/C27H34FN5O3S/c1-25(2)10-8-17(9-11-25)22-21(32-24(35)23-30-19(14-29)15-33(23)37-28)7-6-20(31-22)18-12-26(3,4)36-27(5,13-18)16-34/h6-8,15,18,34H,9-13,16H2,1-5H3,(H,32,35)
InChIKeyWTNDFVSDAQSXIK-UHFFFAOYSA-N
XLogP5.80
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite?
The IUPAC name of [4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite (CID 134257391) is [4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite.
What is the SMILES notation for [4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite?
The canonical SMILES for [4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite is CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2NC(=O)c2nc(C#N)cn2SF)CC1.
What is the InChIKey of [4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite?
The InChIKey is WTNDFVSDAQSXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3S/c1-25(2)10-8-17(9-11-25)22-21(32-24(35)23-30-19(14-29)15-33(23)37-28)7-6-20(31-22)18-12-26(3,4)36-27(5,13-18)16-34/h6-8,15,18,34H,9-13,16H2,1-5H3,(H,32,35).
What are the key properties of [4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite?
[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite has a molecular weight of 527.67 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]carbamoyl]imidazol-1-yl] thiohypofluorite is sourced from PubChem (CID 134257391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).