(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one

C18H15ClF2N2O2 — CID 93322724

IUPAC(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(c2ccc(F)c(Cl)c2)CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H15ClF2N2O2/c1-11-17(24)23(14-6-7-16(21)15(19)10-14)9-8-22(11)18(25)12-2-4-13(20)5-3-12/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1
InChIKeyJQRBUENNEYLQOU-NSHDSACASA-N
MW364.78 g/mol
LogP3.50
Rot. Bonds2

About (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one

(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one (PubChem CID 93322724) has the molecular formula C18H15ClF2N2O2 and a molecular weight of 364.78 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
PubChem CID93322724
Molecular FormulaC18H15ClF2N2O2
Molecular Weight364.78 g/mol
Exact Mass364.08
IUPAC Name(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(c2ccc(F)c(Cl)c2)CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H15ClF2N2O2/c1-11-17(24)23(14-6-7-16(21)15(19)10-14)9-8-22(11)18(25)12-2-4-13(20)5-3-12/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1
InChIKeyJQRBUENNEYLQOU-NSHDSACASA-N
XLogP3.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one
CID 93322159
(3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one
CID 93322535
(3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93292457
1-(3-chloro-4-fluorophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one
CID 24718908
(3R)-4-(4-fluorobenzoyl)-3-methyl-1-(4-propan-2-ylphenyl)piperazin-2-one
CID 93292545
(3R)-1-(3-chloro-4-fluorophenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one
CID 93321473
(3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93292634
(3R)-1-(5-chloro-2-methylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93322209
(3R)-1-(4-chlorophenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93321834
(3R)-4-(4-bromobenzoyl)-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 93322933
4-benzoyl-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 24716215
4-(4-chlorobenzoyl)-3-methyl-1-(3-methylphenyl)piperazin-2-one
CID 42847343

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one (CID 93322724) is (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one is C[C@H]1C(=O)N(c2ccc(F)c(Cl)c2)CCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
The InChIKey is JQRBUENNEYLQOU-NSHDSACASA-N. The full InChI is InChI=1S/C18H15ClF2N2O2/c1-11-17(24)23(14-6-7-16(21)15(19)10-14)9-8-22(11)18(25)12-2-4-13(20)5-3-12/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one has a molecular weight of 364.78 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93322724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).