1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C23H22F6N2O2 — CID 90467446

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CC2CN(Cc3ccc(-c4ccccc4)cc3)CC2C1
InChIInChI=1S/C23H22F6N2O2/c24-22(25,26)20(23(27,28)29)33-21(32)31-13-18-11-30(12-19(18)14-31)10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-20H,10-14H2
InChIKeyYPFURSFOBNHDRO-UHFFFAOYSA-N
MW472.43 g/mol
LogP5.35
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 90467446) has the molecular formula C23H22F6N2O2 and a molecular weight of 472.43 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID90467446
Molecular FormulaC23H22F6N2O2
Molecular Weight472.43 g/mol
Exact Mass472.16
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CC2CN(Cc3ccc(-c4ccccc4)cc3)CC2C1
InChIInChI=1S/C23H22F6N2O2/c24-22(25,26)20(23(27,28)29)33-21(32)31-13-18-11-30(12-19(18)14-31)10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-20H,10-14H2
InChIKeyYPFURSFOBNHDRO-UHFFFAOYSA-N
XLogP5.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.43
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

(R)-3-((4''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 25173697
(R)-3-((2''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591713
(R)-3-((3''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591714
(5R)-3-[[4-(2,4-difluorophenyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 44591773
US10030020, Example 177
CID 132114742
US10030020, Example 180
CID 132114833
US10662159, Example 25
CID 138619196
US10781211, Example 255
CID 155921908
US10781211, Example 262
CID 155921909
(5R)-3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 44591812
(3aR,6aS)-2-phenethyl-5-[4-(trifluoromethyl)benzyl]tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91905968
Tert-butyl 5-benzyl-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 4171147

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 90467446) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2CN(Cc3ccc(-c4ccccc4)cc3)CC2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is YPFURSFOBNHDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O2/c24-22(25,26)20(23(27,28)29)33-21(32)31-13-18-11-30(12-19(18)14-31)10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-20H,10-14H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 472.43 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-phenylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90467446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).