4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C22H25F5N4O5 — CID 155250303

IUPAC4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1OC1CCC(c2ccc(N3CCC(F)(F)CC3)cc2)CC1
InChIInChI=1S/C20H24F2N4O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,5-6,14,16H,3-4,7-12H2,(H,27,28)(H,23,24,25);(H,6,7)
InChIKeyNQIHFTJLXSCDML-UHFFFAOYSA-N
MW520.46 g/mol
LogP4.48
Rot. Bonds5

About 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250303) has the molecular formula C22H25F5N4O5 and a molecular weight of 520.46 g/mol. Its IUPAC name is 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250303
Molecular FormulaC22H25F5N4O5
Molecular Weight520.46 g/mol
Exact Mass520.17
IUPAC Name4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1OC1CCC(c2ccc(N3CCC(F)(F)CC3)cc2)CC1
InChIInChI=1S/C20H24F2N4O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,5-6,14,16H,3-4,7-12H2,(H,27,28)(H,23,24,25);(H,6,7)
InChIKeyNQIHFTJLXSCDML-UHFFFAOYSA-N
XLogP4.48
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250303) is 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.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;2,2,2-trifluoroacetic acid?
The InChIKey is NQIHFTJLXSCDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,5-6,14,16H,3-4,7-12H2,(H,27,28)(H,23,24,25);(H,6,7).
What are the key properties of 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 520.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).