4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid

C24H36FNO6S — CID 59263228

IUPAC4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid
SMILESCCCC1(C(O)c2cc(F)cc(N3C(=O)CCCC3COCCCCS(=O)(=O)O)c2)CCC1
InChIInChI=1S/C24H36FNO6S/c1-2-9-24(10-6-11-24)23(28)18-14-19(25)16-21(15-18)26-20(7-5-8-22(26)27)17-32-12-3-4-13-33(29,30)31/h14-16,20,23,28H,2-13,17H2,1H3,(H,29,30,31)
InChIKeyCCVRUVOICPNTMJ-UHFFFAOYSA-N
MW485.62 g/mol
LogP4.40
Rot. Bonds12

About 4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid

4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid (PubChem CID 59263228) has the molecular formula C24H36FNO6S and a molecular weight of 485.62 g/mol. Its IUPAC name is 4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid
PubChem CID59263228
Molecular FormulaC24H36FNO6S
Molecular Weight485.62 g/mol
Exact Mass485.22
IUPAC Name4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid
SMILESCCCC1(C(O)c2cc(F)cc(N3C(=O)CCCC3COCCCCS(=O)(=O)O)c2)CCC1
InChIInChI=1S/C24H36FNO6S/c1-2-9-24(10-6-11-24)23(28)18-14-19(25)16-21(15-18)26-20(7-5-8-22(26)27)17-32-12-3-4-13-33(29,30)31/h14-16,20,23,28H,2-13,17H2,1H3,(H,29,30,31)
InChIKeyCCVRUVOICPNTMJ-UHFFFAOYSA-N
XLogP4.40
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(Butoxymethyl)-1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]piperidin-2-one
CID 57825613
N-(2-butoxyethyl)-N-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]methanesulfonamide
CID 57876564
6-Hexyl-1-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]piperidin-2-one;yttrium
CID 57825606
6-(Butoxymethyl)-1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]piperidin-2-one;yttrium
CID 57825612
N-(2-butoxyethyl)-N-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]methanesulfonamide;yttrium
CID 57876563
N-[3-[(2,6-dimethylmorpholin-4-yl)-hydroxymethyl]phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040360
6-Hexyl-1-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]piperidin-2-one
CID 57825607

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid?
The IUPAC name of 4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid (CID 59263228) is 4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid.
What is the SMILES notation for 4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid?
The canonical SMILES for 4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid is CCCC1(C(O)c2cc(F)cc(N3C(=O)CCCC3COCCCCS(=O)(=O)O)c2)CCC1.
What is the InChIKey of 4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid?
The InChIKey is CCVRUVOICPNTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FNO6S/c1-2-9-24(10-6-11-24)23(28)18-14-19(25)16-21(15-18)26-20(7-5-8-22(26)27)17-32-12-3-4-13-33(29,30)31/h14-16,20,23,28H,2-13,17H2,1H3,(H,29,30,31).
What are the key properties of 4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid?
4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid has a molecular weight of 485.62 g/mol, XLogP of 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-6-oxopiperidin-2-yl]methoxy]butane-1-sulfonic acid is sourced from PubChem (CID 59263228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).