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

C27H15F12N3O2 — CID 165437849

IUPAC(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-[6-[(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)c1cc([C@@H]2COC(c3cccc(C4=N[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)CO4)n3)=N2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H15F12N3O2/c28-24(29,30)14-4-12(5-15(8-14)25(31,32)33)20-10-43-22(41-20)18-2-1-3-19(40-18)23-42-21(11-44-23)13-6-16(26(34,35)36)9-17(7-13)27(37,38)39/h1-9,20-21H,10-11H2/t20-,21-/m0/s1
InChIKeyLLRPZYCUCDKGKW-SFTDATJTSA-N
MW641.41 g/mol
LogP8.19
Rot. Bonds4

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

(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-[6-[(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole (PubChem CID 165437849) has the molecular formula C27H15F12N3O2 and a molecular weight of 641.41 g/mol. Its IUPAC name is (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-[6-[(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-[6-[(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
PubChem CID165437849
Molecular FormulaC27H15F12N3O2
Molecular Weight641.41 g/mol
Exact Mass641.10
IUPAC Name(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-[6-[(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)c1cc([C@@H]2COC(c3cccc(C4=N[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)CO4)n3)=N2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H15F12N3O2/c28-24(29,30)14-4-12(5-15(8-14)25(31,32)33)20-10-43-22(41-20)18-2-1-3-19(40-18)23-42-21(11-44-23)13-6-16(26(34,35)36)9-17(7-13)27(37,38)39/h1-9,20-21H,10-11H2/t20-,21-/m0/s1
InChIKeyLLRPZYCUCDKGKW-SFTDATJTSA-N
XLogP8.19
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.41
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-[6-[(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-[6-[(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole (CID 165437849) is (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-[6-[(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-[6-[(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-[6-[(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole is FC(F)(F)c1cc([C@@H]2COC(c3cccc(C4=N[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)CO4)n3)=N2)cc(C(F)(F)F)c1.
What is the InChIKey of (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-[6-[(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is LLRPZYCUCDKGKW-SFTDATJTSA-N. The full InChI is InChI=1S/C27H15F12N3O2/c28-24(29,30)14-4-12(5-15(8-14)25(31,32)33)20-10-43-22(41-20)18-2-1-3-19(40-18)23-42-21(11-44-23)13-6-16(26(34,35)36)9-17(7-13)27(37,38)39/h1-9,20-21H,10-11H2/t20-,21-/m0/s1.
What are the key properties of (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-[6-[(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole?
(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-[6-[(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 641.41 g/mol, XLogP of 8.19, 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-bis(trifluoromethyl)phenyl]-2-[6-[(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 165437849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).