(7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one

C22H13F12NO2 — CID 59015176

IUPAC(7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CCCN12
InChIInChI=1S/C22H13F12NO2/c23-19(24,25)12-4-10(5-13(8-12)20(26,27)28)18(16-2-1-3-35(16)17(36)37-18)11-6-14(21(29,30)31)9-15(7-11)22(32,33)34/h4-9,16H,1-3H2/t16-/m0/s1
InChIKeyYOMDKDYSSRLDOJ-INIZCTEOSA-N
MW551.33 g/mol
LogP7.62
Rot. Bonds2

About (7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one

(7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 59015176) has the molecular formula C22H13F12NO2 and a molecular weight of 551.33 g/mol. Its IUPAC name is (7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID59015176
Molecular FormulaC22H13F12NO2
Molecular Weight551.33 g/mol
Exact Mass551.08
IUPAC Name(7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CCCN12
InChIInChI=1S/C22H13F12NO2/c23-19(24,25)12-4-10(5-13(8-12)20(26,27)28)18(16-2-1-3-35(16)17(36)37-18)11-6-14(21(29,30)31)9-15(7-11)22(32,33)34/h4-9,16H,1-3H2/t16-/m0/s1
InChIKeyYOMDKDYSSRLDOJ-INIZCTEOSA-N
XLogP7.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.33
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one (CID 59015176) is (7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one is O=C1OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CCCN12.
What is the InChIKey of (7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is YOMDKDYSSRLDOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H13F12NO2/c23-19(24,25)12-4-10(5-13(8-12)20(26,27)28)18(16-2-1-3-35(16)17(36)37-18)11-6-14(21(29,30)31)9-15(7-11)22(32,33)34/h4-9,16H,1-3H2/t16-/m0/s1.
What are the key properties of (7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
(7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 551.33 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1,1-bis[3,5-bis(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 59015176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).