1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one

C22H27FN2O — CID 46035826

IUPAC1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc(C(C)(C)C)cc2)CCN1Cc1ccccc1F
InChIInChI=1S/C22H27FN2O/c1-16-21(26)25(19-11-9-18(10-12-19)22(2,3)4)14-13-24(16)15-17-7-5-6-8-20(17)23/h5-12,16H,13-15H2,1-4H3
InChIKeyXTKWCSUUAHKTHL-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.36
Rot. Bonds3

About 1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one

1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one (PubChem CID 46035826) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one
PubChem CID46035826
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)N(c2ccc(C(C)(C)C)cc2)CCN1Cc1ccccc1F
InChIInChI=1S/C22H27FN2O/c1-16-21(26)25(19-11-9-18(10-12-19)22(2,3)4)14-13-24(16)15-17-7-5-6-8-20(17)23/h5-12,16H,13-15H2,1-4H3
InChIKeyXTKWCSUUAHKTHL-UHFFFAOYSA-N
XLogP4.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-4-[(2-fluorophenyl)methyl]-3-methyl-1-(4-phenoxyphenyl)piperazin-2-one
CID 93290605
(3R)-4-benzyl-1-(4-tert-butylphenyl)-3-methylpiperazin-2-one
CID 93321080
(3R)-1-(2-ethylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 93290632
(3R)-4-[(2,6-difluorophenyl)methyl]-3-methyl-1-(4-phenylphenyl)piperazin-2-one
CID 93322529
1-(2,4-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 46035875
4-benzyl-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 24715820
(3S)-4-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)-3-methylpiperazin-2-one
CID 93319688
4-benzyl-1-(4-bromophenyl)-3-methylpiperazin-2-one
CID 46035819
(3S)-4-benzyl-1-(2-fluorophenyl)-3-methylpiperazin-2-one
CID 93322662
(3R)-1-(3,4-dichlorophenyl)-3-methyl-4-[(2-methylphenyl)methyl]piperazin-2-one
CID 93321351
(3S)-1-(3-chloro-4-methylphenyl)-4-[(2,6-difluorophenyl)methyl]-3-methylpiperazin-2-one
CID 93321550
(3S)-3-methyl-1-(2-methylphenyl)-4-[(2-methylphenyl)methyl]piperazin-2-one
CID 93321370

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of 1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one (CID 46035826) is 1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one is CC1C(=O)N(c2ccc(C(C)(C)C)cc2)CCN1Cc1ccccc1F.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one?
The InChIKey is XTKWCSUUAHKTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O/c1-16-21(26)25(19-11-9-18(10-12-19)22(2,3)4)14-13-24(16)15-17-7-5-6-8-20(17)23/h5-12,16H,13-15H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one?
1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one has a molecular weight of 354.47 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 46035826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).