(3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one

C20H21FN2O2 — CID 93292457

IUPAC(3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)c3ccc(F)cc3)[C@H](C)C2=O)cc1C
InChIInChI=1S/C20H21FN2O2/c1-13-4-9-18(12-14(13)2)23-11-10-22(15(3)19(23)24)20(25)16-5-7-17(21)8-6-16/h4-9,12,15H,10-11H2,1-3H3/t15-/m1/s1
InChIKeySMKAUANGWCGRLH-OAHLLOKOSA-N
MW340.40 g/mol
LogP3.32
Rot. Bonds2

About (3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one

(3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one (PubChem CID 93292457) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is (3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
PubChem CID93292457
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name(3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESCc1ccc(N2CCN(C(=O)c3ccc(F)cc3)[C@H](C)C2=O)cc1C
InChIInChI=1S/C20H21FN2O2/c1-13-4-9-18(12-14(13)2)23-11-10-22(15(3)19(23)24)20(25)16-5-7-17(21)8-6-16/h4-9,12,15H,10-11H2,1-3H3/t15-/m1/s1
InChIKeySMKAUANGWCGRLH-OAHLLOKOSA-N
XLogP3.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethylphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
CID 24718836
(3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93292634
(3S)-1-(3-chloro-4-fluorophenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93322724
(3R)-4-(4-fluorobenzoyl)-3-methyl-1-(4-propan-2-ylphenyl)piperazin-2-one
CID 93292545
(3R)-1-(5-chloro-2-methylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93322209
(3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one
CID 93322535
1-(3-chloro-4-methylphenyl)-4-(4-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036453
1-(3,4-dimethylphenyl)-4-(2-methoxyacetyl)-3-methylpiperazin-2-one
CID 24716639
(2S)-4-(3,4-dimethylphenyl)-2-methyl-3-oxo-N-propylpiperazine-1-carboxamide
CID 93322045
(3S)-4-(3,3-dimethylbutanoyl)-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
CID 93322014
(3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one
CID 93322159
(3S)-1-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93322323

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of (3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one (CID 93292457) is (3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one is Cc1ccc(N2CCN(C(=O)c3ccc(F)cc3)[C@H](C)C2=O)cc1C.
What is the InChIKey of (3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
The InChIKey is SMKAUANGWCGRLH-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-13-4-9-18(12-14(13)2)23-11-10-22(15(3)19(23)24)20(25)16-5-7-17(21)8-6-16/h4-9,12,15H,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of (3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
(3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one has a molecular weight of 340.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93292457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).