1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole

C23H20BrN7 — CID 7032388

IUPAC1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole
SMILESBrc1cccc(N2[C@@H](n3nnc4ccccc43)CCC[C@@H]2n2nnc3ccccc32)c1
InChIInChI=1S/C23H20BrN7/c24-16-7-5-8-17(15-16)29-22(30-20-11-3-1-9-18(20)25-27-30)13-6-14-23(29)31-21-12-4-2-10-19(21)26-28-31/h1-5,7-12,15,22-23H,6,13-14H2/t22-,23-/m0/s1
InChIKeyJTINSDVBWRTBBM-GOTSBHOMSA-N
MW474.37 g/mol
LogP5.33
Rot. Bonds3

About 1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole

1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole (PubChem CID 7032388) has the molecular formula C23H20BrN7 and a molecular weight of 474.37 g/mol. Its IUPAC name is 1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole.

Molecular Properties

Compound Name1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole
PubChem CID7032388
Molecular FormulaC23H20BrN7
Molecular Weight474.37 g/mol
Exact Mass473.10
IUPAC Name1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole
SMILESBrc1cccc(N2[C@@H](n3nnc4ccccc43)CCC[C@@H]2n2nnc3ccccc32)c1
InChIInChI=1S/C23H20BrN7/c24-16-7-5-8-17(15-16)29-22(30-20-11-3-1-9-18(20)25-27-30)13-6-14-23(29)31-21-12-4-2-10-19(21)26-28-31/h1-5,7-12,15,22-23H,6,13-14H2/t22-,23-/m0/s1
InChIKeyJTINSDVBWRTBBM-GOTSBHOMSA-N
XLogP5.33
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Tris(1H-benzotriazol-1-yl)methane
CID 3733734
1-(Benzotriazol-1-ylmethyl)benzotriazole
CID 279626
1-(Piperidin-1-ylmethyl)-1H-1,2,3-benzotriazole
CID 677211
1-[1-(1H-1,2,3-Benzotriazol-1-yl)ethyl]-1H-1,2,3-benzotriazole
CID 3813500
{[4-(Benzotriazolylmethyl)piperazinyl]methyl}benzotriazole
CID 685631
1-[1H-1,2,3-Benzotriazol-1-yl(phenyl)methyl]-1H-1,2,3-benzotriazole
CID 3807042
N,N-Bis(1H-1,2,3-benzotriazol-1-ylmethyl)aniline
CID 3777933
Tris(1H-benzotriazole-1-ylmethyl)amine
CID 5166291
N,N-Bis(1H-1,2,3-benzotriazol-1-ylmethyl)cyclohexanamine
CID 1380914
N-(1H-Benzotriazol-1-ylmethyl)-N-methyl-1H-benzotriazole-1-methanamine
CID 2831874
Bis(1H-1,2,3-benzotriazol-1-ylmethyl)(benzyl)amine
CID 2832069
1-{[3-(1H-1,2,3-Benzotriazol-1-ylmethyl)imidazolidin-1-yl]methyl}-1H-1,2,3-benzotriazole
CID 3835372

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole?
The IUPAC name of 1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole (CID 7032388) is 1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole.
What is the SMILES notation for 1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole?
The canonical SMILES for 1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole is Brc1cccc(N2[C@@H](n3nnc4ccccc43)CCC[C@@H]2n2nnc3ccccc32)c1.
What is the InChIKey of 1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole?
The InChIKey is JTINSDVBWRTBBM-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H20BrN7/c24-16-7-5-8-17(15-16)29-22(30-20-11-3-1-9-18(20)25-27-30)13-6-14-23(29)31-21-12-4-2-10-19(21)26-28-31/h1-5,7-12,15,22-23H,6,13-14H2/t22-,23-/m0/s1.
What are the key properties of 1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole?
1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole has a molecular weight of 474.37 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-6-(benzotriazol-1-yl)-1-(3-bromophenyl)piperidin-2-yl]benzotriazole is sourced from PubChem (CID 7032388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).