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

C25H30FN3O5S — CID 59793671

IUPAC1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCC(CO)C3)CC2)c(F)c1
InChIInChI=1S/C25H30FN3O5S/c1-17(31)19-3-5-24(22(26)13-19)27-9-11-28(12-10-27)25(32)21-14-20(35(2,33)34)4-6-23(21)29-8-7-18(15-29)16-30/h3-6,13-14,18,30H,7-12,15-16H2,1-2H3
InChIKeyOGSLNEPRGRPUNE-UHFFFAOYSA-N
MW503.60 g/mol
LogP2.21
Rot. Bonds6

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

1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 59793671) has the molecular formula C25H30FN3O5S and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
PubChem CID59793671
Molecular FormulaC25H30FN3O5S
Molecular Weight503.60 g/mol
Exact Mass503.19
IUPAC Name1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCC(CO)C3)CC2)c(F)c1
InChIInChI=1S/C25H30FN3O5S/c1-17(31)19-3-5-24(22(26)13-19)27-9-11-28(12-10-27)25(32)21-14-20(35(2,33)34)4-6-23(21)29-8-7-18(15-29)16-30/h3-6,13-14,18,30H,7-12,15-16H2,1-2H3
InChIKeyOGSLNEPRGRPUNE-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone (CID 59793671) is 1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3N3CCC(CO)C3)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is OGSLNEPRGRPUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O5S/c1-17(31)19-3-5-24(22(26)13-19)27-9-11-28(12-10-27)25(32)21-14-20(35(2,33)34)4-6-23(21)29-8-7-18(15-29)16-30/h3-6,13-14,18,30H,7-12,15-16H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 503.60 g/mol, XLogP of 2.21, 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-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 59793671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).