(3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate

C22H20ClN3O2 — CID 46879880

IUPAC(3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate
SMILESO=C(Oc1cccc(-c2ccccc2)c1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C22H20ClN3O2/c23-20-10-5-11-24-21(20)25-12-14-26(15-13-25)22(27)28-19-9-4-8-18(16-19)17-6-2-1-3-7-17/h1-11,16H,12-15H2
InChIKeyKNOKPCYNPQUWTM-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.72
Rot. Bonds3

About (3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate

(3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 46879880) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is (3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID46879880
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name(3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate
SMILESO=C(Oc1cccc(-c2ccccc2)c1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C22H20ClN3O2/c23-20-10-5-11-24-21(20)25-12-14-26(15-13-25)22(27)28-19-9-4-8-18(16-19)17-6-2-1-3-7-17/h1-11,16H,12-15H2
InChIKeyKNOKPCYNPQUWTM-UHFFFAOYSA-N
XLogP4.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of (3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate (CID 46879880) is (3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for (3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for (3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate is O=C(Oc1cccc(-c2ccccc2)c1)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of (3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is KNOKPCYNPQUWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-20-10-5-11-24-21(20)25-12-14-26(15-13-25)22(27)28-19-9-4-8-18(16-19)17-6-2-1-3-7-17/h1-11,16H,12-15H2.
What are the key properties of (3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate?
(3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 393.87 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylphenyl) 4-(3-chloro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 46879880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).