2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline

C32H27F2N3O2 — CID 134952367

IUPAC2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline
SMILESFc1cccc(Nc2cccc(F)c2C2=N[C@@H](Cc3ccccc3)CO2)c1C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C32H27F2N3O2/c33-25-13-7-15-27(29(25)31-35-23(19-38-31)17-21-9-3-1-4-10-21)37-28-16-8-14-26(34)30(28)32-36-24(20-39-32)18-22-11-5-2-6-12-22/h1-16,23-24,37H,17-20H2/t23-,24-/m0/s1
InChIKeyUCPSHTVNIFMROE-ZEQRLZLVSA-N
MW523.58 g/mol
LogP6.48
Rot. Bonds8

About 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline

2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline (PubChem CID 134952367) has the molecular formula C32H27F2N3O2 and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline
PubChem CID134952367
Molecular FormulaC32H27F2N3O2
Molecular Weight523.58 g/mol
Exact Mass523.21
IUPAC Name2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline
SMILESFc1cccc(Nc2cccc(F)c2C2=N[C@@H](Cc3ccccc3)CO2)c1C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C32H27F2N3O2/c33-25-13-7-15-27(29(25)31-35-23(19-38-31)17-21-9-3-1-4-10-21)37-28-16-8-14-26(34)30(28)32-36-24(20-39-32)18-22-11-5-2-6-12-22/h1-16,23-24,37H,17-20H2/t23-,24-/m0/s1
InChIKeyUCPSHTVNIFMROE-ZEQRLZLVSA-N
XLogP6.48
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline?
The IUPAC name of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline (CID 134952367) is 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline.
What is the SMILES notation for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline?
The canonical SMILES for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline is Fc1cccc(Nc2cccc(F)c2C2=N[C@@H](Cc3ccccc3)CO2)c1C1=N[C@@H](Cc2ccccc2)CO1.
What is the InChIKey of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline?
The InChIKey is UCPSHTVNIFMROE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H27F2N3O2/c33-25-13-7-15-27(29(25)31-35-23(19-38-31)17-21-9-3-1-4-10-21)37-28-16-8-14-26(34)30(28)32-36-24(20-39-32)18-22-11-5-2-6-12-22/h1-16,23-24,37H,17-20H2/t23-,24-/m0/s1.
What are the key properties of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline?
2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline has a molecular weight of 523.58 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3-fluorophenyl]-3-fluoroaniline is sourced from PubChem (CID 134952367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).