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

C22H19F5N4O5 — CID 155250420

IUPAC4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenoxy]-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/C20H18F2N4O3.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/h1-8H,9-12H2,(H,27,28)(H,23,24,25);(H,6,7)
InChIKeyQUWWXTPGGQLJSZ-UHFFFAOYSA-N
MW514.41 g/mol
LogP4.83
Rot. Bonds5

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

4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250420) has the molecular formula C22H19F5N4O5 and a molecular weight of 514.41 g/mol. Its IUPAC name is 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250420
Molecular FormulaC22H19F5N4O5
Molecular Weight514.41 g/mol
Exact Mass514.13
IUPAC Name4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenoxy]-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/C20H18F2N4O3.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/h1-8H,9-12H2,(H,27,28)(H,23,24,25);(H,6,7)
InChIKeyQUWWXTPGGQLJSZ-UHFFFAOYSA-N
XLogP4.83
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250420) is 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenoxy]-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]phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenoxy]-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]phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QUWWXTPGGQLJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3.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/h1-8H,9-12H2,(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]phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 514.41 g/mol, XLogP of 4.83, 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]phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).