4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile

C18H18FN5O4S — CID 168900443

IUPAC4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(n2cnc(-c3ccc(O)c(N4CC(=O)NS4(=O)=O)c3F)c2)CC1
InChIInChI=1S/C18H18FN5O4S/c19-17-13(5-6-15(25)18(17)24-9-16(26)22-29(24,27)28)14-8-23(10-21-14)12-3-1-11(7-20)2-4-12/h5-6,8,10-12,25H,1-4,9H2,(H,22,26)
InChIKeyCPBUVJFUQJNMLM-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.83
Rot. Bonds3

About 4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile

4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile (PubChem CID 168900443) has the molecular formula C18H18FN5O4S and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile
PubChem CID168900443
Molecular FormulaC18H18FN5O4S
Molecular Weight419.44 g/mol
Exact Mass419.11
IUPAC Name4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(n2cnc(-c3ccc(O)c(N4CC(=O)NS4(=O)=O)c3F)c2)CC1
InChIInChI=1S/C18H18FN5O4S/c19-17-13(5-6-15(25)18(17)24-9-16(26)22-29(24,27)28)14-8-23(10-21-14)12-3-1-11(7-20)2-4-12/h5-6,8,10-12,25H,1-4,9H2,(H,22,26)
InChIKeyCPBUVJFUQJNMLM-UHFFFAOYSA-N
XLogP1.83
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile (CID 168900443) is 4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile is N#CC1CCC(n2cnc(-c3ccc(O)c(N4CC(=O)NS4(=O)=O)c3F)c2)CC1.
What is the InChIKey of 4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is CPBUVJFUQJNMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O4S/c19-17-13(5-6-15(25)18(17)24-9-16(26)22-29(24,27)28)14-8-23(10-21-14)12-3-1-11(7-20)2-4-12/h5-6,8,10-12,25H,1-4,9H2,(H,22,26).
What are the key properties of 4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile?
4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 419.44 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]imidazol-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 168900443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).