1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one

C22H19F3N4O — CID 9170740

IUPAC1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)16-7-8-19(26-13-16)28-11-9-27(10-12-28)14-29-18-6-2-4-15-3-1-5-17(20(15)18)21(29)30/h1-8,13H,9-12,14H2
InChIKeyXLDFGDMRRJCRHH-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.99
Rot. Bonds3

About 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one

1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one (PubChem CID 9170740) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one
PubChem CID9170740
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)16-7-8-19(26-13-16)28-11-9-27(10-12-28)14-29-18-6-2-4-15-3-1-5-17(20(15)18)21(29)30/h1-8,13H,9-12,14H2
InChIKeyXLDFGDMRRJCRHH-UHFFFAOYSA-N
XLogP3.99
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one (CID 9170740) is 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one is O=C1c2cccc3cccc(c23)N1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one?
The InChIKey is XLDFGDMRRJCRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c23-22(24,25)16-7-8-19(26-13-16)28-11-9-27(10-12-28)14-29-18-6-2-4-15-3-1-5-17(20(15)18)21(29)30/h1-8,13H,9-12,14H2.
What are the key properties of 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one?
1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one has a molecular weight of 412.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 9170740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).