(4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole

C40H50F3N3O2 — CID 172907996

IUPAC(4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)c1cc([C@@H]2COC(c3cc(C(F)(F)F)cc(C4=N[C@H](c5cc(C(C)(C)C)cc(C(C)(C)C)c5)CO4)n3)=N2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H50F3N3O2/c1-36(2,3)25-13-23(14-26(17-25)37(4,5)6)32-21-47-34(45-32)30-19-29(40(41,42)43)20-31(44-30)35-46-33(22-48-35)24-15-27(38(7,8)9)18-28(16-24)39(10,11)12/h13-20,32-33H,21-22H2,1-12H3/t32-,33-/m0/s1
InChIKeyZIPBJPDODGLQFU-LQJZCPKCSA-N
MW661.85 g/mol
LogP10.33
Rot. Bonds4

About (4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole

(4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole (PubChem CID 172907996) has the molecular formula C40H50F3N3O2 and a molecular weight of 661.85 g/mol. Its IUPAC name is (4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole
PubChem CID172907996
Molecular FormulaC40H50F3N3O2
Molecular Weight661.85 g/mol
Exact Mass661.39
IUPAC Name(4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)c1cc([C@@H]2COC(c3cc(C(F)(F)F)cc(C4=N[C@H](c5cc(C(C)(C)C)cc(C(C)(C)C)c5)CO4)n3)=N2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H50F3N3O2/c1-36(2,3)25-13-23(14-26(17-25)37(4,5)6)32-21-47-34(45-32)30-19-29(40(41,42)43)20-31(44-30)35-46-33(22-48-35)24-15-27(38(7,8)9)18-28(16-24)39(10,11)12/h13-20,32-33H,21-22H2,1-12H3/t32-,33-/m0/s1
InChIKeyZIPBJPDODGLQFU-LQJZCPKCSA-N
XLogP10.33
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.85
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole (CID 172907996) is (4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole is CC(C)(C)c1cc([C@@H]2COC(c3cc(C(F)(F)F)cc(C4=N[C@H](c5cc(C(C)(C)C)cc(C(C)(C)C)c5)CO4)n3)=N2)cc(C(C)(C)C)c1.
What is the InChIKey of (4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is ZIPBJPDODGLQFU-LQJZCPKCSA-N. The full InChI is InChI=1S/C40H50F3N3O2/c1-36(2,3)25-13-23(14-26(17-25)37(4,5)6)32-21-47-34(45-32)30-19-29(40(41,42)43)20-31(44-30)35-46-33(22-48-35)24-15-27(38(7,8)9)18-28(16-24)39(10,11)12/h13-20,32-33H,21-22H2,1-12H3/t32-,33-/m0/s1.
What are the key properties of (4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
(4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 661.85 g/mol, XLogP of 10.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,5-ditert-butylphenyl)-2-[6-[(4R)-4-(3,5-ditert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 172907996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).