2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione

C19H15ClF3N5O4 — CID 27078841

IUPAC2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H15ClF3N5O4/c20-13-8-11(19(21,22)23)9-24-16(13)26-6-4-25(5-7-26)10-27-17(29)12-2-1-3-14(28(31)32)15(12)18(27)30/h1-3,8-9H,4-7,10H2
InChIKeyJIWHVNFLDCKZKH-UHFFFAOYSA-N
MW469.81 g/mol
LogP3.04
Rot. Bonds4

About 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione

2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione (PubChem CID 27078841) has the molecular formula C19H15ClF3N5O4 and a molecular weight of 469.81 g/mol. Its IUPAC name is 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione
PubChem CID27078841
Molecular FormulaC19H15ClF3N5O4
Molecular Weight469.81 g/mol
Exact Mass469.08
IUPAC Name2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H15ClF3N5O4/c20-13-8-11(19(21,22)23)9-24-16(13)26-6-4-25(5-7-26)10-27-17(29)12-2-1-3-14(28(31)32)15(12)18(27)30/h1-3,8-9H,4-7,10H2
InChIKeyJIWHVNFLDCKZKH-UHFFFAOYSA-N
XLogP3.04
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.81
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione (CID 27078841) is 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione?
The InChIKey is JIWHVNFLDCKZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O4/c20-13-8-11(19(21,22)23)9-24-16(13)26-6-4-25(5-7-26)10-27-17(29)12-2-1-3-14(28(31)32)15(12)18(27)30/h1-3,8-9H,4-7,10H2.
What are the key properties of 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione?
2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione has a molecular weight of 469.81 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 27078841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).