4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid

C20H24F2N4O3 — CID 149231449

IUPAC4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OC1CCC(c2ccc(N3CCC(F)(F)CC3)cc2)CC1
InChIInChI=1S/C20H24F2N4O3/c21-20(22)9-11-26(12-10-20)15-5-1-13(2-6-15)14-3-7-16(8-4-14)29-18-17(19(27)28)23-25-24-18/h1-2,5-6,14,16H,3-4,7-12H2,(H,27,28)(H,23,24,25)
InChIKeyXKJMUQKEGTULOB-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.84
Rot. Bonds5

About 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid

4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid (PubChem CID 149231449) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
PubChem CID149231449
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OC1CCC(c2ccc(N3CCC(F)(F)CC3)cc2)CC1
InChIInChI=1S/C20H24F2N4O3/c21-20(22)9-11-26(12-10-20)15-5-1-13(2-6-15)14-3-7-16(8-4-14)29-18-17(19(27)28)23-25-24-18/h1-2,5-6,14,16H,3-4,7-12H2,(H,27,28)(H,23,24,25)
InChIKeyXKJMUQKEGTULOB-UHFFFAOYSA-N
XLogP3.84
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid (CID 149231449) is 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1OC1CCC(c2ccc(N3CCC(F)(F)CC3)cc2)CC1.
What is the InChIKey of 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
The InChIKey is XKJMUQKEGTULOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c21-20(22)9-11-26(12-10-20)15-5-1-13(2-6-15)14-3-7-16(8-4-14)29-18-17(19(27)28)23-25-24-18/h1-2,5-6,14,16H,3-4,7-12H2,(H,27,28)(H,23,24,25).
What are the key properties of 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid?
4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid has a molecular weight of 406.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 149231449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).