(3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one

C20H21FN2O2 — CID 93292634

IUPAC(3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESCc1cc(C)cc(N2CCN(C(=O)c3ccc(F)cc3)[C@@H](C)C2=O)c1
InChIInChI=1S/C20H21FN2O2/c1-13-10-14(2)12-18(11-13)23-9-8-22(15(3)19(23)24)20(25)16-4-6-17(21)7-5-16/h4-7,10-12,15H,8-9H2,1-3H3/t15-/m0/s1
InChIKeyHHGVEIPLFHFVNY-HNNXBMFYSA-N
MW340.40 g/mol
LogP3.32
Rot. Bonds2

About (3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one

(3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one (PubChem CID 93292634) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is (3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
PubChem CID93292634
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name(3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESCc1cc(C)cc(N2CCN(C(=O)c3ccc(F)cc3)[C@@H](C)C2=O)c1
InChIInChI=1S/C20H21FN2O2/c1-13-10-14(2)12-18(11-13)23-9-8-22(15(3)19(23)24)20(25)16-4-6-17(21)7-5-16/h4-7,10-12,15H,8-9H2,1-3H3/t15-/m0/s1
InChIKeyHHGVEIPLFHFVNY-HNNXBMFYSA-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

(3R)-1-(3,4-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93292457
(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)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one
CID 93322535
(3S)-1-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93321791
(3R)-1-(5-chloro-2-methylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93322209
4-(4-chlorobenzoyl)-3-methyl-1-(3-methylphenyl)piperazin-2-one
CID 42847343
(3R)-1-(4-chlorophenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93321834
(3S)-1-(4-bromophenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93322323
(3R)-4-(2,4-dichlorobenzoyl)-1-(3,5-dimethylphenyl)-3-methylpiperazin-2-one
CID 93322771
(3R)-3-methyl-4-(4-methylbenzoyl)-1-(4-propan-2-ylphenyl)piperazin-2-one
CID 93321508
(3R)-1-(2-fluorophenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93321676

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of (3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one (CID 93292634) is (3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one is Cc1cc(C)cc(N2CCN(C(=O)c3ccc(F)cc3)[C@@H](C)C2=O)c1.
What is the InChIKey of (3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
The InChIKey is HHGVEIPLFHFVNY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-13-10-14(2)12-18(11-13)23-9-8-22(15(3)19(23)24)20(25)16-4-6-17(21)7-5-16/h4-7,10-12,15H,8-9H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
(3S)-1-(3,5-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 (3S)-1-(3,5-dimethylphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93292634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).