[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone

C13H14Cl3N3O — CID 97242539

IUPAC[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone
SMILESO=C([C@H]1CC1(Cl)Cl)N1CCN(c2ccncc2Cl)CC1
InChIInChI=1S/C13H14Cl3N3O/c14-10-8-17-2-1-11(10)18-3-5-19(6-4-18)12(20)9-7-13(9,15)16/h1-2,8-9H,3-7H2/t9-/m1/s1
InChIKeyZHDZHVBYVPXKCK-SECBINFHSA-N
MW334.63 g/mol
LogP2.58
Rot. Bonds2

About [4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone

[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone (PubChem CID 97242539) has the molecular formula C13H14Cl3N3O and a molecular weight of 334.63 g/mol. Its IUPAC name is [4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone
PubChem CID97242539
Molecular FormulaC13H14Cl3N3O
Molecular Weight334.63 g/mol
Exact Mass333.02
IUPAC Name[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone
SMILESO=C([C@H]1CC1(Cl)Cl)N1CCN(c2ccncc2Cl)CC1
InChIInChI=1S/C13H14Cl3N3O/c14-10-8-17-2-1-11(10)18-3-5-19(6-4-18)12(20)9-7-13(9,15)16/h1-2,8-9H,3-7H2/t9-/m1/s1
InChIKeyZHDZHVBYVPXKCK-SECBINFHSA-N
XLogP2.58
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.63
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone?
The IUPAC name of [4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone (CID 97242539) is [4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone.
What is the SMILES notation for [4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone?
The canonical SMILES for [4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone is O=C([C@H]1CC1(Cl)Cl)N1CCN(c2ccncc2Cl)CC1.
What is the InChIKey of [4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone?
The InChIKey is ZHDZHVBYVPXKCK-SECBINFHSA-N. The full InChI is InChI=1S/C13H14Cl3N3O/c14-10-8-17-2-1-11(10)18-3-5-19(6-4-18)12(20)9-7-13(9,15)16/h1-2,8-9H,3-7H2/t9-/m1/s1.
What are the key properties of [4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone?
[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone has a molecular weight of 334.63 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-pyridinyl)piperazin-1-yl]-[(1R)-2,2-dichlorocyclopropyl]methanone is sourced from PubChem (CID 97242539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).