1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C27H25BF9NO4 — CID 123552172

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCC1(C)OB(c2ccc(C(F)(F)F)cc2C2CCC3C(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)OC(=O)N23)OC1(C)C
InChIInChI=1S/C27H25BF9NO4/c1-23(2)24(3,4)42-28(41-23)18-6-5-14(25(29,30)31)12-17(18)19-7-8-20-21(40-22(39)38(19)20)13-9-15(26(32,33)34)11-16(10-13)27(35,36)37/h5-6,9-12,19-21H,7-8H2,1-4H3
InChIKeyOKFJVWOPODHYQW-UHFFFAOYSA-N
MW609.29 g/mol
LogP7.44
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 123552172) has the molecular formula C27H25BF9NO4 and a molecular weight of 609.29 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID123552172
Molecular FormulaC27H25BF9NO4
Molecular Weight609.29 g/mol
Exact Mass609.17
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCC1(C)OB(c2ccc(C(F)(F)F)cc2C2CCC3C(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)OC(=O)N23)OC1(C)C
InChIInChI=1S/C27H25BF9NO4/c1-23(2)24(3,4)42-28(41-23)18-6-5-14(25(29,30)31)12-17(18)19-7-8-20-21(40-22(39)38(19)20)13-9-15(26(32,33)34)11-16(10-13)27(35,36)37/h5-6,9-12,19-21H,7-8H2,1-4H3
InChIKeyOKFJVWOPODHYQW-UHFFFAOYSA-N
XLogP7.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.29
LogP ≤ 57.44
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 1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 123552172) is 1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is CC1(C)OB(c2ccc(C(F)(F)F)cc2C2CCC3C(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)OC(=O)N23)OC1(C)C.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is OKFJVWOPODHYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BF9NO4/c1-23(2)24(3,4)42-28(41-23)18-6-5-14(25(29,30)31)12-17(18)19-7-8-20-21(40-22(39)38(19)20)13-9-15(26(32,33)34)11-16(10-13)27(35,36)37/h5-6,9-12,19-21H,7-8H2,1-4H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 609.29 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 123552172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).