[4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone

C20H23ClF2N4O — CID 76610690

IUPAC[4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone
SMILESCC1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(Cl)c2ccccc12
InChIInChI=1S/C20H23ClF2N4O/c1-13-12-26(19(28)14-6-8-20(22,23)9-7-14)10-11-27(13)18-16-5-3-2-4-15(16)17(21)24-25-18/h2-5,13-14H,6-12H2,1H3
InChIKeyHHEGFRKXIAILBO-UHFFFAOYSA-N
MW408.88 g/mol
LogP4.15
Rot. Bonds2

About [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone

[4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone (PubChem CID 76610690) has the molecular formula C20H23ClF2N4O and a molecular weight of 408.88 g/mol. Its IUPAC name is [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone
PubChem CID76610690
Molecular FormulaC20H23ClF2N4O
Molecular Weight408.88 g/mol
Exact Mass408.15
IUPAC Name[4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone
SMILESCC1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(Cl)c2ccccc12
InChIInChI=1S/C20H23ClF2N4O/c1-13-12-26(19(28)14-6-8-20(22,23)9-7-14)10-11-27(13)18-16-5-3-2-4-15(16)17(21)24-25-18/h2-5,13-14H,6-12H2,1H3
InChIKeyHHEGFRKXIAILBO-UHFFFAOYSA-N
XLogP4.15
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone?
The IUPAC name of [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone (CID 76610690) is [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone.
What is the SMILES notation for [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone?
The canonical SMILES for [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone is CC1CN(C(=O)C2CCC(F)(F)CC2)CCN1c1nnc(Cl)c2ccccc12.
What is the InChIKey of [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone?
The InChIKey is HHEGFRKXIAILBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N4O/c1-13-12-26(19(28)14-6-8-20(22,23)9-7-14)10-11-27(13)18-16-5-3-2-4-15(16)17(21)24-25-18/h2-5,13-14H,6-12H2,1H3.
What are the key properties of [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone?
[4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone has a molecular weight of 408.88 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone is sourced from PubChem (CID 76610690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).