1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene

C35H31F7N2O2 — CID 143472607

IUPAC1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene
SMILESCc1ccccc1.O=C(NC1CC(F)C1)N[C@@H](c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(/C=C/c2ccccc2)c1
InChIInChI=1S/C28H23F7N2O2.C7H8/c29-20-11-19(12-23(15-20)39-28(34,35)26(32)33)25(37-27(38)36-22-13-21(30)14-22)18-8-9-24(31)17(10-18)7-6-16-4-2-1-3-5-16;1-7-5-3-2-4-6-7/h1-12,15,21-22,25-26H,13-14H2,(H2,36,37,38);2-6H,1H3/b7-6+;/t21?,22?,25-;/m1./s1
InChIKeyOVZLHJLDLDZCJT-UPGPJTCYSA-N
MW644.63 g/mol
LogP9.26
Rot. Bonds9

About 1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene

1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene (PubChem CID 143472607) has the molecular formula C35H31F7N2O2 and a molecular weight of 644.63 g/mol. Its IUPAC name is 1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene.

Molecular Properties

Compound Name1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene
PubChem CID143472607
Molecular FormulaC35H31F7N2O2
Molecular Weight644.63 g/mol
Exact Mass644.23
IUPAC Name1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene
SMILESCc1ccccc1.O=C(NC1CC(F)C1)N[C@@H](c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(/C=C/c2ccccc2)c1
InChIInChI=1S/C28H23F7N2O2.C7H8/c29-20-11-19(12-23(15-20)39-28(34,35)26(32)33)25(37-27(38)36-22-13-21(30)14-22)18-8-9-24(31)17(10-18)7-6-16-4-2-1-3-5-16;1-7-5-3-2-4-6-7/h1-12,15,21-22,25-26H,13-14H2,(H2,36,37,38);2-6H,1H3/b7-6+;/t21?,22?,25-;/m1./s1
InChIKeyOVZLHJLDLDZCJT-UPGPJTCYSA-N
XLogP9.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.63
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene 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 1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene?
The IUPAC name of 1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene (CID 143472607) is 1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene.
What is the SMILES notation for 1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene?
The canonical SMILES for 1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene is Cc1ccccc1.O=C(NC1CC(F)C1)N[C@@H](c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(/C=C/c2ccccc2)c1.
What is the InChIKey of 1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene?
The InChIKey is OVZLHJLDLDZCJT-UPGPJTCYSA-N. The full InChI is InChI=1S/C28H23F7N2O2.C7H8/c29-20-11-19(12-23(15-20)39-28(34,35)26(32)33)25(37-27(38)36-22-13-21(30)14-22)18-8-9-24(31)17(10-18)7-6-16-4-2-1-3-5-16;1-7-5-3-2-4-6-7/h1-12,15,21-22,25-26H,13-14H2,(H2,36,37,38);2-6H,1H3/b7-6+;/t21?,22?,25-;/m1./s1.
What are the key properties of 1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene?
1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene has a molecular weight of 644.63 g/mol, XLogP of 9.26, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorocyclobutyl)-3-[(R)-[4-fluoro-3-[(E)-2-phenylethenyl]phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]urea;toluene is sourced from PubChem (CID 143472607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).