3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid

C22H23FN4O4 — CID 167917465

IUPAC3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccoc1CNC(=O)c1cc(F)cc(-c2cn(C3CCCC(C(=O)O)C3)nn2)c1
InChIInChI=1S/C22H23FN4O4/c1-13-5-6-31-20(13)11-24-21(28)16-7-15(8-17(23)9-16)19-12-27(26-25-19)18-4-2-3-14(10-18)22(29)30/h5-9,12,14,18H,2-4,10-11H2,1H3,(H,24,28)(H,29,30)
InChIKeyRVMDFSBGDSSTNE-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.73
Rot. Bonds6

About 3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid

3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 167917465) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID167917465
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccoc1CNC(=O)c1cc(F)cc(-c2cn(C3CCCC(C(=O)O)C3)nn2)c1
InChIInChI=1S/C22H23FN4O4/c1-13-5-6-31-20(13)11-24-21(28)16-7-15(8-17(23)9-16)19-12-27(26-25-19)18-4-2-3-14(10-18)22(29)30/h5-9,12,14,18H,2-4,10-11H2,1H3,(H,24,28)(H,29,30)
InChIKeyRVMDFSBGDSSTNE-UHFFFAOYSA-N
XLogP3.73
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid (CID 167917465) is 3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid is Cc1ccoc1CNC(=O)c1cc(F)cc(-c2cn(C3CCCC(C(=O)O)C3)nn2)c1.
What is the InChIKey of 3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RVMDFSBGDSSTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-13-5-6-31-20(13)11-24-21(28)16-7-15(8-17(23)9-16)19-12-27(26-25-19)18-4-2-3-14(10-18)22(29)30/h5-9,12,14,18H,2-4,10-11H2,1H3,(H,24,28)(H,29,30).
What are the key properties of 3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid?
3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 426.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-[(3-methylfuran-2-yl)methylcarbamoyl]phenyl]triazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167917465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).