4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole

C22H24BrF3N6O — CID 50994911

IUPAC4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole
SMILESFC(F)(F)CN1CCN(Cc2cccnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C22H24BrF3N6O/c23-19-18(6-5-17-20(19)28-29-32(17)12-15-3-4-15)33-21-16(2-1-7-27-21)13-30-8-10-31(11-9-30)14-22(24,25)26/h1-2,5-7,15H,3-4,8-14H2
InChIKeyJISIBKWXVJBNLD-UHFFFAOYSA-N
MW525.37 g/mol
LogP4.47
Rot. Bonds7

About 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole

4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole (PubChem CID 50994911) has the molecular formula C22H24BrF3N6O and a molecular weight of 525.37 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole
PubChem CID50994911
Molecular FormulaC22H24BrF3N6O
Molecular Weight525.37 g/mol
Exact Mass524.11
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole
SMILESFC(F)(F)CN1CCN(Cc2cccnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C22H24BrF3N6O/c23-19-18(6-5-17-20(19)28-29-32(17)12-15-3-4-15)33-21-16(2-1-7-27-21)13-30-8-10-31(11-9-30)14-22(24,25)26/h1-2,5-7,15H,3-4,8-14H2
InChIKeyJISIBKWXVJBNLD-UHFFFAOYSA-N
XLogP4.47
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole (CID 50994911) is 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole is FC(F)(F)CN1CCN(Cc2cccnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole?
The InChIKey is JISIBKWXVJBNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF3N6O/c23-19-18(6-5-17-20(19)28-29-32(17)12-15-3-4-15)33-21-16(2-1-7-27-21)13-30-8-10-31(11-9-30)14-22(24,25)26/h1-2,5-7,15H,3-4,8-14H2.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole has a molecular weight of 525.37 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopropylmethyl)-5-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]oxy]benzotriazole is sourced from PubChem (CID 50994911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).