1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine

C20H24Cl2N4 — CID 100672383

IUPAC1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine
SMILESClc1cnc(N2CCN([C@@H]3CCN(Cc4ccccc4)C3)CC2)c(Cl)c1
InChIInChI=1S/C20H24Cl2N4/c21-17-12-19(22)20(23-13-17)26-10-8-25(9-11-26)18-6-7-24(15-18)14-16-4-2-1-3-5-16/h1-5,12-13,18H,6-11,14-15H2/t18-/m1/s1
InChIKeyJNECGJAIISIZDH-GOSISDBHSA-N
MW391.35 g/mol
LogP3.78
Rot. Bonds4

About 1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine

1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine (PubChem CID 100672383) has the molecular formula C20H24Cl2N4 and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine
PubChem CID100672383
Molecular FormulaC20H24Cl2N4
Molecular Weight391.35 g/mol
Exact Mass390.14
IUPAC Name1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine
SMILESClc1cnc(N2CCN([C@@H]3CCN(Cc4ccccc4)C3)CC2)c(Cl)c1
InChIInChI=1S/C20H24Cl2N4/c21-17-12-19(22)20(23-13-17)26-10-8-25(9-11-26)18-6-7-24(15-18)14-16-4-2-1-3-5-16/h1-5,12-13,18H,6-11,14-15H2/t18-/m1/s1
InChIKeyJNECGJAIISIZDH-GOSISDBHSA-N
XLogP3.78
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine?
The IUPAC name of 1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine (CID 100672383) is 1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine?
The canonical SMILES for 1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine is Clc1cnc(N2CCN([C@@H]3CCN(Cc4ccccc4)C3)CC2)c(Cl)c1.
What is the InChIKey of 1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine?
The InChIKey is JNECGJAIISIZDH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24Cl2N4/c21-17-12-19(22)20(23-13-17)26-10-8-25(9-11-26)18-6-7-24(15-18)14-16-4-2-1-3-5-16/h1-5,12-13,18H,6-11,14-15H2/t18-/m1/s1.
What are the key properties of 1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine?
1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine has a molecular weight of 391.35 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-benzylpyrrolidin-3-yl]-4-(3,5-dichloro-2-pyridinyl)piperazine is sourced from PubChem (CID 100672383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).