[4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone

C25H30FIN4O3S — CID 143289185

IUPAC[4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
SMILESC/C(=N\I)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C25H30FIN4O3S/c1-18(28-27)19-6-8-24(22(26)16-19)30-12-14-31(15-13-30)25(32)21-17-20(35(2,33)34)7-9-23(21)29-10-4-3-5-11-29/h6-9,16-17H,3-5,10-15H2,1-2H3/b28-18+
InChIKeyBERVUXMJCSZGSN-MTDXEUNCSA-N
MW612.51 g/mol
LogP4.34
Rot. Bonds5

About [4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone

[4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone (PubChem CID 143289185) has the molecular formula C25H30FIN4O3S and a molecular weight of 612.51 g/mol. Its IUPAC name is [4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
PubChem CID143289185
Molecular FormulaC25H30FIN4O3S
Molecular Weight612.51 g/mol
Exact Mass612.11
IUPAC Name[4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
SMILESC/C(=N\I)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C25H30FIN4O3S/c1-18(28-27)19-6-8-24(22(26)16-19)30-12-14-31(15-13-30)25(32)21-17-20(35(2,33)34)7-9-23(21)29-10-4-3-5-11-29/h6-9,16-17H,3-5,10-15H2,1-2H3/b28-18+
InChIKeyBERVUXMJCSZGSN-MTDXEUNCSA-N
XLogP4.34
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11856404
1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793607
2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11671119
1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 68839627
1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793671
1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 69292739
1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 69037825
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
CID 59793635
1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine
CID 145473250
(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 69291839

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
The IUPAC name of [4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone (CID 143289185) is [4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone is C/C(=N\I)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCCC3)CC2)c(F)c1.
What is the InChIKey of [4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
The InChIKey is BERVUXMJCSZGSN-MTDXEUNCSA-N. The full InChI is InChI=1S/C25H30FIN4O3S/c1-18(28-27)19-6-8-24(22(26)16-19)30-12-14-31(15-13-30)25(32)21-17-20(35(2,33)34)7-9-23(21)29-10-4-3-5-11-29/h6-9,16-17H,3-5,10-15H2,1-2H3/b28-18+.
What are the key properties of [4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
[4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone has a molecular weight of 612.51 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 143289185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).