(7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole

C22H15F12NO — CID 141427494

IUPAC(7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
SMILESFC(F)(F)c1cc(C(F)(F)F)cc(C2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OCN3CCC[C@@H]32)c1
InChIInChI=1S/C22H15F12NO/c23-19(24,25)13-4-11(5-14(8-13)20(26,27)28)18(17-2-1-3-35(17)10-36-18)12-6-15(21(29,30)31)9-16(7-12)22(32,33)34/h4-9,17H,1-3,10H2/t17-/m1/s1
InChIKeyUVTDFTBPHCSQLB-QGZVFWFLSA-N
MW537.34 g/mol
LogP7.46
Rot. Bonds2

About (7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole

(7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole (PubChem CID 141427494) has the molecular formula C22H15F12NO and a molecular weight of 537.34 g/mol. Its IUPAC name is (7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
PubChem CID141427494
Molecular FormulaC22H15F12NO
Molecular Weight537.34 g/mol
Exact Mass537.10
IUPAC Name(7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
SMILESFC(F)(F)c1cc(C(F)(F)F)cc(C2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OCN3CCC[C@@H]32)c1
InChIInChI=1S/C22H15F12NO/c23-19(24,25)13-4-11(5-14(8-13)20(26,27)28)18(17-2-1-3-35(17)10-36-18)12-6-15(21(29,30)31)9-16(7-12)22(32,33)34/h4-9,17H,1-3,10H2/t17-/m1/s1
InChIKeyUVTDFTBPHCSQLB-QGZVFWFLSA-N
XLogP7.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.34
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(6R,7S,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456522
(6R,7S,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456524
(6S,7R,7aR)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456580
(6S,7R,7aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456865
(6S,7R,7aR)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456625
(6S,7R,7aS)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456894
(7aS)-1,1-diphenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 11808065
(6R,7S,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 155930337
(6S,7R,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 168331729
(S)-1,1-Bis(3,5-bis(trifluoromethyl)phenyl)tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-3-one
CID 59015176
(R)-1,1-bis(3,5-bis(trifluoromethyl)phenyl)tetrahydropyrrolo[1,2-c]oxazol-3(1H)-one
CID 59420146
(R)-2-(Bis(3,5-bis(trifluoromethyl)phenyl)(methoxy)methyl)pyrrolidine
CID 71310618

Frequently Asked Questions

What is the IUPAC name of (7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole (CID 141427494) is (7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole is FC(F)(F)c1cc(C(F)(F)F)cc(C2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OCN3CCC[C@@H]32)c1.
What is the InChIKey of (7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
The InChIKey is UVTDFTBPHCSQLB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H15F12NO/c23-19(24,25)13-4-11(5-14(8-13)20(26,27)28)18(17-2-1-3-35(17)10-36-18)12-6-15(21(29,30)31)9-16(7-12)22(32,33)34/h4-9,17H,1-3,10H2/t17-/m1/s1.
What are the key properties of (7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
(7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole has a molecular weight of 537.34 g/mol, XLogP of 7.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 141427494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).