cis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile

C25H36FNO3S — CID 89180074

IUPACcis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile
SMILESCCCC1(C(O)c2cc(F)cc(C3C(COCCCCS)[C@H](C#N)C[C@H]3O)c2)CCC1
InChIInChI=1S/C25H36FNO3S/c1-2-6-25(7-5-8-25)24(29)18-11-17(12-20(26)13-18)23-21(16-30-9-3-4-10-31)19(15-27)14-22(23)28/h11-13,19,21-24,28-29,31H,2-10,14,16H2,1H3/t19-,21?,22+,23?,24?/m0/s1
InChIKeyWBFAOEXGUYEFSD-FTDUMXIZSA-N
MW449.63 g/mol
LogP5.16
Rot. Bonds11

About cis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile

cis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile (PubChem CID 89180074) has the molecular formula C25H36FNO3S and a molecular weight of 449.63 g/mol. Its IUPAC name is cis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile
PubChem CID89180074
Molecular FormulaC25H36FNO3S
Molecular Weight449.63 g/mol
Exact Mass449.24
IUPAC Namecis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile
SMILESCCCC1(C(O)c2cc(F)cc(C3C(COCCCCS)[C@H](C#N)C[C@H]3O)c2)CCC1
InChIInChI=1S/C25H36FNO3S/c1-2-6-25(7-5-8-25)24(29)18-11-17(12-20(26)13-18)23-21(16-30-9-3-4-10-31)19(15-27)14-22(23)28/h11-13,19,21-24,28-29,31H,2-10,14,16H2,1H3/t19-,21?,22+,23?,24?/m0/s1
InChIKeyWBFAOEXGUYEFSD-FTDUMXIZSA-N
XLogP5.16
TPSA73.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.63
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze cis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile?
The IUPAC name of cis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile (CID 89180074) is cis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile.
What is the SMILES notation for cis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile?
The canonical SMILES for cis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile is CCCC1(C(O)c2cc(F)cc(C3C(COCCCCS)[C@H](C#N)C[C@H]3O)c2)CCC1.
What is the InChIKey of cis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile?
The InChIKey is WBFAOEXGUYEFSD-FTDUMXIZSA-N. The full InChI is InChI=1S/C25H36FNO3S/c1-2-6-25(7-5-8-25)24(29)18-11-17(12-20(26)13-18)23-21(16-30-9-3-4-10-31)19(15-27)14-22(23)28/h11-13,19,21-24,28-29,31H,2-10,14,16H2,1H3/t19-,21?,22+,23?,24?/m0/s1.
What are the key properties of cis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile?
cis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile has a molecular weight of 449.63 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,4R)-3-[3-fluoro-5-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-4-hydroxy-2-(4-sulfanylbutoxymethyl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 89180074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).