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

C25H30FN3O5S — CID 68839627

IUPAC1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCC3CO)CC2)c(F)c1
InChIInChI=1S/C25H30FN3O5S/c1-17(31)18-5-7-24(22(26)14-18)27-10-12-28(13-11-27)25(32)21-15-20(35(2,33)34)6-8-23(21)29-9-3-4-19(29)16-30/h5-8,14-15,19,30H,3-4,9-13,16H2,1-2H3
InChIKeyYBOZNNMMIIDRBV-UHFFFAOYSA-N
MW503.60 g/mol
LogP2.36
Rot. Bonds6

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

1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 68839627) has the molecular formula C25H30FN3O5S and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
PubChem CID68839627
Molecular FormulaC25H30FN3O5S
Molecular Weight503.60 g/mol
Exact Mass503.19
IUPAC Name1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCC3CO)CC2)c(F)c1
InChIInChI=1S/C25H30FN3O5S/c1-17(31)18-5-7-24(22(26)14-18)27-10-12-28(13-11-27)25(32)21-15-20(35(2,33)34)6-8-23(21)29-9-3-4-19(29)16-30/h5-8,14-15,19,30H,3-4,9-13,16H2,1-2H3
InChIKeyYBOZNNMMIIDRBV-UHFFFAOYSA-N
XLogP2.36
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793607
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
1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 69037825
[4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
CID 143289185
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 69291839
1-[3-fluoro-4-[4-[2-(2-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11259908
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-4-(cyclobutylmethoxy)-N-methylbenzenesulfonamide
CID 69292816
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone (CID 68839627) is 1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCCC3CO)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is YBOZNNMMIIDRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O5S/c1-17(31)18-5-7-24(22(26)14-18)27-10-12-28(13-11-27)25(32)21-15-20(35(2,33)34)6-8-23(21)29-9-3-4-19(29)16-30/h5-8,14-15,19,30H,3-4,9-13,16H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 503.60 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 68839627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).