4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid

C25H36FNO6S — CID 89312856

IUPAC4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid
SMILESCCCC1(C(O)c2cc(F)cc(C3C(COCCCCS(=O)(=O)O)[C@H](C#N)C[C@H]3O)c2)CCC1
InChIInChI=1S/C25H36FNO6S/c1-2-6-25(7-5-8-25)24(29)18-11-17(12-20(26)13-18)23-21(19(15-27)14-22(23)28)16-33-9-3-4-10-34(30,31)32/h11-13,19,21-24,28-29H,2-10,14,16H2,1H3,(H,30,31,32)/t19-,21?,22+,23?,24?/m0/s1
InChIKeyBPMANOHDPHRXAD-FTDUMXIZSA-N
MW497.63 g/mol
LogP4.12
Rot. Bonds12

About 4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid

4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid (PubChem CID 89312856) has the molecular formula C25H36FNO6S and a molecular weight of 497.63 g/mol. Its IUPAC name is 4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid
PubChem CID89312856
Molecular FormulaC25H36FNO6S
Molecular Weight497.63 g/mol
Exact Mass497.22
IUPAC Name4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid
SMILESCCCC1(C(O)c2cc(F)cc(C3C(COCCCCS(=O)(=O)O)[C@H](C#N)C[C@H]3O)c2)CCC1
InChIInChI=1S/C25H36FNO6S/c1-2-6-25(7-5-8-25)24(29)18-11-17(12-20(26)13-18)23-21(19(15-27)14-22(23)28)16-33-9-3-4-10-34(30,31)32/h11-13,19,21-24,28-29H,2-10,14,16H2,1H3,(H,30,31,32)/t19-,21?,22+,23?,24?/m0/s1
InChIKeyBPMANOHDPHRXAD-FTDUMXIZSA-N
XLogP4.12
TPSA127.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid?
The IUPAC name of 4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid (CID 89312856) is 4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid.
What is the SMILES notation for 4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid?
The canonical SMILES for 4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid is CCCC1(C(O)c2cc(F)cc(C3C(COCCCCS(=O)(=O)O)[C@H](C#N)C[C@H]3O)c2)CCC1.
What is the InChIKey of 4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid?
The InChIKey is BPMANOHDPHRXAD-FTDUMXIZSA-N. The full InChI is InChI=1S/C25H36FNO6S/c1-2-6-25(7-5-8-25)24(29)18-11-17(12-20(26)13-18)23-21(19(15-27)14-22(23)28)16-33-9-3-4-10-34(30,31)32/h11-13,19,21-24,28-29H,2-10,14,16H2,1H3,(H,30,31,32)/t19-,21?,22+,23?,24?/m0/s1.
What are the key properties of 4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid?
4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid has a molecular weight of 497.63 g/mol, XLogP of 4.12, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5R)-5-cyano-2-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-3-hydroxycyclopentyl]methoxy]butane-1-sulfonic acid is sourced from PubChem (CID 89312856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).