(3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one

C18H15Cl2FN2O2 — CID 93322535

IUPAC(3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(c2ccc(F)cc2)CCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl2FN2O2/c1-11-17(24)23(14-5-3-13(21)4-6-14)9-8-22(11)18(25)12-2-7-15(19)16(20)10-12/h2-7,10-11H,8-9H2,1H3/t11-/m1/s1
InChIKeyXJNHSEJAFUFQQD-LLVKDONJSA-N
MW381.23 g/mol
LogP4.01
Rot. Bonds2

About (3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one

(3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one (PubChem CID 93322535) has the molecular formula C18H15Cl2FN2O2 and a molecular weight of 381.23 g/mol. Its IUPAC name is (3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one
PubChem CID93322535
Molecular FormulaC18H15Cl2FN2O2
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Name(3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(c2ccc(F)cc2)CCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl2FN2O2/c1-11-17(24)23(14-5-3-13(21)4-6-14)9-8-22(11)18(25)12-2-7-15(19)16(20)10-12/h2-7,10-11H,8-9H2,1H3/t11-/m1/s1
InChIKeyXJNHSEJAFUFQQD-LLVKDONJSA-N
XLogP4.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one?
The IUPAC name of (3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one (CID 93322535) is (3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one is C[C@@H]1C(=O)N(c2ccc(F)cc2)CCN1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one?
The InChIKey is XJNHSEJAFUFQQD-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O2/c1-11-17(24)23(14-5-3-13(21)4-6-14)9-8-22(11)18(25)12-2-7-15(19)16(20)10-12/h2-7,10-11H,8-9H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one?
(3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one has a molecular weight of 381.23 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93322535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).