1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone

C25H30FN3O4S — CID 59793607

IUPAC1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCC3C)CC2)c(F)c1
InChIInChI=1S/C25H30FN3O4S/c1-17-5-4-10-29(17)23-9-7-20(34(3,32)33)16-21(23)25(31)28-13-11-27(12-14-28)24-8-6-19(18(2)30)15-22(24)26/h6-9,15-17H,4-5,10-14H2,1-3H3
InChIKeyKVPXINHZROCPHF-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.38
Rot. Bonds5

About 1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 59793607) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
PubChem CID59793607
Molecular FormulaC25H30FN3O4S
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC Name1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCC3C)CC2)c(F)c1
InChIInChI=1S/C25H30FN3O4S/c1-17-5-4-10-29(17)23-9-7-20(34(3,32)33)16-21(23)25(31)28-13-11-27(12-14-28)24-8-6-19(18(2)30)15-22(24)26/h6-9,15-17H,4-5,10-14H2,1-3H3
InChIKeyKVPXINHZROCPHF-UHFFFAOYSA-N
XLogP3.38
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11259908
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-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11856404
1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 69292739
[4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
CID 143289185
1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 69037825
(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 69291839
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11671119
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
CID 59793635
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-4-(cyclobutylmethoxy)-N-methylbenzenesulfonamide
CID 69292816

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone (CID 59793607) is 1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCC3C)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is KVPXINHZROCPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4S/c1-17-5-4-10-29(17)23-9-7-20(34(3,32)33)16-21(23)25(31)28-13-11-27(12-14-28)24-8-6-19(18(2)30)15-22(24)26/h6-9,15-17H,4-5,10-14H2,1-3H3.
What are the key properties of 1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 487.60 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 59793607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).