[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

C23H29ClN4O — CID 10179947

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccncc2)CC1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H29ClN4O/c24-22-3-1-2-20(16-22)18-27-12-14-28(15-13-27)23(29)21-6-10-26(11-7-21)17-19-4-8-25-9-5-19/h1-5,8-9,16,21H,6-7,10-15,17-18H2
InChIKeyCZLIWQUYWUTHOF-UHFFFAOYSA-N
MW412.97 g/mol
LogP3.29
Rot. Bonds5

About [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (PubChem CID 10179947) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
PubChem CID10179947
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccncc2)CC1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H29ClN4O/c24-22-3-1-2-20(16-22)18-27-12-14-28(15-13-27)23(29)21-6-10-26(11-7-21)17-19-4-8-25-9-5-19/h1-5,8-9,16,21H,6-7,10-15,17-18H2
InChIKeyCZLIWQUYWUTHOF-UHFFFAOYSA-N
XLogP3.29
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (CID 10179947) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is O=C(C1CCN(Cc2ccncc2)CC1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The InChIKey is CZLIWQUYWUTHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O/c24-22-3-1-2-20(16-22)18-27-12-14-28(15-13-27)23(29)21-6-10-26(11-7-21)17-19-4-8-25-9-5-19/h1-5,8-9,16,21H,6-7,10-15,17-18H2.
What are the key properties of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone has a molecular weight of 412.97 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 10179947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).