(4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole

C35H32F2N2O2 — CID 134961036

IUPAC(4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESFc1ccc(CC(Cc2ccc(F)cc2)(C2=N[C@@H](Cc3ccccc3)CO2)C2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIInChI=1S/C35H32F2N2O2/c36-29-15-11-27(12-16-29)21-35(22-28-13-17-30(37)18-14-28,33-38-31(23-40-33)19-25-7-3-1-4-8-25)34-39-32(24-41-34)20-26-9-5-2-6-10-26/h1-18,31-32H,19-24H2/t31-,32-/m0/s1
InChIKeySUMLXFGSVDPVJB-ACHIHNKUSA-N
MW550.65 g/mol
LogP6.82
Rot. Bonds10

About (4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole

(4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 134961036) has the molecular formula C35H32F2N2O2 and a molecular weight of 550.65 g/mol. Its IUPAC name is (4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID134961036
Molecular FormulaC35H32F2N2O2
Molecular Weight550.65 g/mol
Exact Mass550.24
IUPAC Name(4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESFc1ccc(CC(Cc2ccc(F)cc2)(C2=N[C@@H](Cc3ccccc3)CO2)C2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIInChI=1S/C35H32F2N2O2/c36-29-15-11-27(12-16-29)21-35(22-28-13-17-30(37)18-14-28,33-38-31(23-40-33)19-25-7-3-1-4-8-25)34-39-32(24-41-34)20-26-9-5-2-6-10-26/h1-18,31-32H,19-24H2/t31-,32-/m0/s1
InChIKeySUMLXFGSVDPVJB-ACHIHNKUSA-N
XLogP6.82
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole (CID 134961036) is (4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole is Fc1ccc(CC(Cc2ccc(F)cc2)(C2=N[C@@H](Cc3ccccc3)CO2)C2=N[C@@H](Cc3ccccc3)CO2)cc1.
What is the InChIKey of (4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is SUMLXFGSVDPVJB-ACHIHNKUSA-N. The full InChI is InChI=1S/C35H32F2N2O2/c36-29-15-11-27(12-16-29)21-35(22-28-13-17-30(37)18-14-28,33-38-31(23-40-33)19-25-7-3-1-4-8-25)34-39-32(24-41-34)20-26-9-5-2-6-10-26/h1-18,31-32H,19-24H2/t31-,32-/m0/s1.
What are the key properties of (4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole?
(4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 550.65 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134961036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).