1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C22H26FN3O4S — CID 46275888

IUPAC1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1cc(C)cc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C22H26FN3O4S/c1-15-9-16(2)11-19(10-15)26-20(27)13-25(31(4,29)30)14-22(26,3)21(28)24-12-17-5-7-18(23)8-6-17/h5-11H,12-14H2,1-4H3,(H,24,28)
InChIKeyBQGTUOKTFZQIIT-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.13
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 46275888) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID46275888
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1cc(C)cc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C22H26FN3O4S/c1-15-9-16(2)11-19(10-15)26-20(27)13-25(31(4,29)30)14-22(26,3)21(28)24-12-17-5-7-18(23)8-6-17/h5-11H,12-14H2,1-4H3,(H,24,28)
InChIKeyBQGTUOKTFZQIIT-UHFFFAOYSA-N
XLogP2.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275874
(2S)-1-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722449
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275966
(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722431
N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275867
(2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722398
1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275906
(2R)-N-benzyl-1-(4-fluoro-2-methylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722334
N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909510
1-(3,4-dimethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 20909528
N-benzyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909507
(2S)-N-benzyl-1-(3,5-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722295

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of 1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 46275888) is 1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is Cc1cc(C)cc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is BQGTUOKTFZQIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-15-9-16(2)11-19(10-15)26-20(27)13-25(31(4,29)30)14-22(26,3)21(28)24-12-17-5-7-18(23)8-6-17/h5-11H,12-14H2,1-4H3,(H,24,28).
What are the key properties of 1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 447.53 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 46275888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).