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

C19H18ClFN2O2 — CID 93321596

IUPAC(3S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESCc1c(Cl)cccc1N1CCN(C(=O)c2ccccc2F)[C@@H](C)C1=O
InChIInChI=1S/C19H18ClFN2O2/c1-12-15(20)7-5-9-17(12)23-11-10-22(13(2)18(23)24)19(25)14-6-3-4-8-16(14)21/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyOJTCKDCRXQZGSI-ZDUSSCGKSA-N
MW360.82 g/mol
LogP3.67
Rot. Bonds2

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

(3S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one (PubChem CID 93321596) has the molecular formula C19H18ClFN2O2 and a molecular weight of 360.82 g/mol. Its IUPAC name is (3S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one
PubChem CID93321596
Molecular FormulaC19H18ClFN2O2
Molecular Weight360.82 g/mol
Exact Mass360.10
IUPAC Name(3S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESCc1c(Cl)cccc1N1CCN(C(=O)c2ccccc2F)[C@@H](C)C1=O
InChIInChI=1S/C19H18ClFN2O2/c1-12-15(20)7-5-9-17(12)23-11-10-22(13(2)18(23)24)19(25)14-6-3-4-8-16(14)21/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyOJTCKDCRXQZGSI-ZDUSSCGKSA-N
XLogP3.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-chlorobenzoyl)-1-(2-fluorophenyl)-3-methylpiperazin-2-one
CID 24716325
(3S)-4-(2-chlorobenzoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one
CID 93321800
(3S)-1-(2,3-dimethylphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one
CID 93323237
(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 93321267
4-(2-chlorobenzoyl)-1-(3-fluorophenyl)-3-methylpiperazin-2-one
CID 24716622
(3S)-1-(3-chloro-2-methylphenyl)-3-methyl-4-(4-nitrobenzoyl)piperazin-2-one
CID 93321874
(3R)-1-(2-fluorophenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 93321676
1-(2-fluorophenyl)-3-methyl-4-(4-methylbenzoyl)piperazin-2-one
CID 24716617
(3R)-1-(3-chloro-4-fluorophenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one
CID 93321473
(3R)-1-(2-fluorophenyl)-3-methyl-4-(thiophene-2-carbonyl)piperazin-2-one
CID 93292395
(3S)-4-(2,4-dichlorobenzoyl)-3-methyl-1-(2-phenylphenyl)piperazin-2-one
CID 93322816
(3S)-1-(2-methoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one
CID 93292651

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one (CID 93321596) is (3S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one is Cc1c(Cl)cccc1N1CCN(C(=O)c2ccccc2F)[C@@H](C)C1=O.
What is the InChIKey of (3S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one?
The InChIKey is OJTCKDCRXQZGSI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18ClFN2O2/c1-12-15(20)7-5-9-17(12)23-11-10-22(13(2)18(23)24)19(25)14-6-3-4-8-16(14)21/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one?
(3S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one has a molecular weight of 360.82 g/mol, XLogP of 3.67, 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-2-methylphenyl)-4-(2-fluorobenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93321596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).