1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone

C22H22F3N5O2 — CID 46262675

IUPAC1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1Nc1ccccc1N1CCCCC1
InChIInChI=1S/C22H22F3N5O2/c1-15(31)20-21(26-18-7-3-4-8-19(18)29-13-5-2-6-14-29)28-30(27-20)16-9-11-17(12-10-16)32-22(23,24)25/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,26,28)
InChIKeyPJWRZPHUZFPVKK-UHFFFAOYSA-N
MW445.45 g/mol
LogP5.10
Rot. Bonds6

About 1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone

1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone (PubChem CID 46262675) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
PubChem CID46262675
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1Nc1ccccc1N1CCCCC1
InChIInChI=1S/C22H22F3N5O2/c1-15(31)20-21(26-18-7-3-4-8-19(18)29-13-5-2-6-14-29)28-30(27-20)16-9-11-17(12-10-16)32-22(23,24)25/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,26,28)
InChIKeyPJWRZPHUZFPVKK-UHFFFAOYSA-N
XLogP5.10
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone (CID 46262675) is 1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone is CC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1Nc1ccccc1N1CCCCC1.
What is the InChIKey of 1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
The InChIKey is PJWRZPHUZFPVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-15(31)20-21(26-18-7-3-4-8-19(18)29-13-5-2-6-14-29)28-30(27-20)16-9-11-17(12-10-16)32-22(23,24)25/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,26,28).
What are the key properties of 1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone has a molecular weight of 445.45 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-piperidin-1-ylanilino)-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone is sourced from PubChem (CID 46262675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).