[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone

C22H27ClN4O — CID 46384711

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C22H27ClN4O/c1-17-2-3-19(23)16-21(17)26-12-14-27(15-13-26)22(28)18-6-10-25(11-7-18)20-4-8-24-9-5-20/h2-5,8-9,16,18H,6-7,10-15H2,1H3
InChIKeyBRIRYRGNIGRIDC-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.61
Rot. Bonds3

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone (PubChem CID 46384711) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
PubChem CID46384711
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C22H27ClN4O/c1-17-2-3-19(23)16-21(17)26-12-14-27(15-13-26)22(28)18-6-10-25(11-7-18)20-4-8-24-9-5-20/h2-5,8-9,16,18H,6-7,10-15H2,1H3
InChIKeyBRIRYRGNIGRIDC-UHFFFAOYSA-N
XLogP3.61
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone (CID 46384711) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
The InChIKey is BRIRYRGNIGRIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-17-2-3-19(23)16-21(17)26-12-14-27(15-13-26)22(28)18-6-10-25(11-7-18)20-4-8-24-9-5-20/h2-5,8-9,16,18H,6-7,10-15H2,1H3.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone has a molecular weight of 398.94 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 46384711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).