(2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C21H24FN3O5S — CID 92722398

IUPAC(2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1cccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C21H24FN3O5S/c1-21(20(27)23-12-15-7-9-16(22)10-8-15)14-24(31(3,28)29)13-19(26)25(21)17-5-4-6-18(11-17)30-2/h4-11H,12-14H2,1-3H3,(H,23,27)/t21-/m1/s1
InChIKeyPEFQSQSSUIDQTC-OAQYLSRUSA-N
MW449.50 g/mol
LogP1.52
Rot. Bonds6

About (2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

(2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92722398) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is (2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92722398
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name(2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCOc1cccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C21H24FN3O5S/c1-21(20(27)23-12-15-7-9-16(22)10-8-15)14-24(31(3,28)29)13-19(26)25(21)17-5-4-6-18(11-17)30-2/h4-11H,12-14H2,1-3H3,(H,23,27)/t21-/m1/s1
InChIKeyPEFQSQSSUIDQTC-OAQYLSRUSA-N
XLogP1.52
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275874
N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275867
(2S)-N-benzyl-1-(3,5-dimethoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722295
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275888
1-(3,5-dimethoxyphenyl)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275906
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275966
(2S)-1-(3-ethylphenyl)-4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705946
N-benzyl-1-(3-chlorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909499
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-2-methyl-1-(3-methylsulfanylphenyl)-6-oxopiperazine-2-carboxamide
CID 20909530
(2S)-1-(4-fluoro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722449
(2S)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722431
(2S)-N-cyclopentyl-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742270

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 92722398) is (2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is COc1cccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of (2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is PEFQSQSSUIDQTC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-21(20(27)23-12-15-7-9-16(22)10-8-15)14-24(31(3,28)29)13-19(26)25(21)17-5-4-6-18(11-17)30-2/h4-11H,12-14H2,1-3H3,(H,23,27)/t21-/m1/s1.
What are the key properties of (2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
(2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).