bis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide

C36H26BF12N2O2- — CID 11343213

IUPACbis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](C2=N[C@@H](Cc3ccccc3)CO2)(C2=N[C@@H](Cc3ccccc3)CO2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H26BF12N2O2/c38-33(39,40)23-13-24(34(41,42)43)16-27(15-23)37(31-50-29(19-52-31)11-21-7-3-1-4-8-21,32-51-30(20-53-32)12-22-9-5-2-6-10-22)28-17-25(35(44,45)46)14-26(18-28)36(47,48)49/h1-10,13-18,29-30H,11-12,19-20H2/q-1/t29-,30-/m0/s1
InChIKeyAHVYVXOHOHHEFC-KYJUHHDHSA-N
MW757.40 g/mol
LogP8.48
Rot. Bonds8

About bis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide

bis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 11343213) has the molecular formula C36H26BF12N2O2- and a molecular weight of 757.40 g/mol. Its IUPAC name is bis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namebis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID11343213
Molecular FormulaC36H26BF12N2O2-
Molecular Weight757.40 g/mol
Exact Mass757.19
IUPAC Namebis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](C2=N[C@@H](Cc3ccccc3)CO2)(C2=N[C@@H](Cc3ccccc3)CO2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H26BF12N2O2/c38-33(39,40)23-13-24(34(41,42)43)16-27(15-23)37(31-50-29(19-52-31)11-21-7-3-1-4-8-21,32-51-30(20-53-32)12-22-9-5-2-6-10-22)28-17-25(35(44,45)46)14-26(18-28)36(47,48)49/h1-10,13-18,29-30H,11-12,19-20H2/q-1/t29-,30-/m0/s1
InChIKeyAHVYVXOHOHHEFC-KYJUHHDHSA-N
XLogP8.48
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.40
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of bis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 11343213) is bis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for bis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for bis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](C2=N[C@@H](Cc3ccccc3)CO2)(C2=N[C@@H](Cc3ccccc3)CO2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of bis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is AHVYVXOHOHHEFC-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H26BF12N2O2/c38-33(39,40)23-13-24(34(41,42)43)16-27(15-23)37(31-50-29(19-52-31)11-21-7-3-1-4-8-21,32-51-30(20-53-32)12-22-9-5-2-6-10-22)28-17-25(35(44,45)46)14-26(18-28)36(47,48)49/h1-10,13-18,29-30H,11-12,19-20H2/q-1/t29-,30-/m0/s1.
What are the key properties of bis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide?
bis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 757.40 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-bis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 11343213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).