4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide

C22H28FN3O4S — CID 166218714

IUPAC4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)NCc3ccc(S(C)(=O)=O)c(C)c3)CC2)cc1F
InChIInChI=1S/C22H28FN3O4S/c1-16-12-17(5-7-21(16)31(3,28)29)14-24-22(27)26-10-8-25(9-11-26)15-18-4-6-20(30-2)19(23)13-18/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,24,27)
InChIKeyPQDDBBRVEQTTTI-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.57
Rot. Bonds6

About 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide

4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide (PubChem CID 166218714) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide
PubChem CID166218714
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)NCc3ccc(S(C)(=O)=O)c(C)c3)CC2)cc1F
InChIInChI=1S/C22H28FN3O4S/c1-16-12-17(5-7-21(16)31(3,28)29)14-24-22(27)26-10-8-25(9-11-26)15-18-4-6-20(30-2)19(23)13-18/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,24,27)
InChIKeyPQDDBBRVEQTTTI-UHFFFAOYSA-N
XLogP2.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 31773245
N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33069859
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
4-[(3-fluoro-4-methoxyphenyl)methyl]-N-(3-methyl-4-nitrophenyl)piperazine-1-carboxamide
CID 112839855
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
N,4-bis[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27516945
1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide
CID 30886315
4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111517760
4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide
CID 111517761

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide (CID 166218714) is 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide is COc1ccc(CN2CCN(C(=O)NCc3ccc(S(C)(=O)=O)c(C)c3)CC2)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is PQDDBBRVEQTTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-16-12-17(5-7-21(16)31(3,28)29)14-24-22(27)26-10-8-25(9-11-26)15-18-4-6-20(30-2)19(23)13-18/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,24,27).
What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide?
4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(3-methyl-4-methylsulfonylphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 166218714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).