(1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C27H16F3NO5 — CID 1363206

IUPAC(1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H16F3NO5/c28-27(29,30)15-9-6-10-16(13-15)31-24(34)19-20(25(31)35)26(36-21(19)14-7-2-1-3-8-14)22(32)17-11-4-5-12-18(17)23(26)33/h1-13,19-21H/t19-,20-,21+/m1/s1
InChIKeyZQFHYGFQOZKDMM-NJYVYQBISA-N
MW491.42 g/mol
LogP4.40
Rot. Bonds2

About (1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 1363206) has the molecular formula C27H16F3NO5 and a molecular weight of 491.42 g/mol. Its IUPAC name is (1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID1363206
Molecular FormulaC27H16F3NO5
Molecular Weight491.42 g/mol
Exact Mass491.10
IUPAC Name(1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H16F3NO5/c28-27(29,30)15-9-6-10-16(13-15)31-24(34)19-20(25(31)35)26(36-21(19)14-7-2-1-3-8-14)22(32)17-11-4-5-12-18(17)23(26)33/h1-13,19-21H/t19-,20-,21+/m1/s1
InChIKeyZQFHYGFQOZKDMM-NJYVYQBISA-N
XLogP4.40
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 5220141
1-(4-methylphenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 4518922
(1R,3aS,6aS)-1-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98169737
(1R,3aS,6aS)-1,5-diphenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98169553
(1S,3aR,6aR)-1,5-diphenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7073029
(1R,3aR,6aS)-1-(2,4-dichlorophenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98109171
(1R,3aR,6aS)-5-(3-methoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 51580202
(1S,3aR,6aR)-5-(3,5-dichlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7123076
(1S,3aR,6aS)-1-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6550300
(1R,3aR,6aS)-5-(4-fluorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7120787
(1R,3aS,6aS)-5-(3-chloro-4-fluorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98170638
5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 5039427

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 1363206) is (1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for (1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is O=C1[C@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is ZQFHYGFQOZKDMM-NJYVYQBISA-N. The full InChI is InChI=1S/C27H16F3NO5/c28-27(29,30)15-9-6-10-16(13-15)31-24(34)19-20(25(31)35)26(36-21(19)14-7-2-1-3-8-14)22(32)17-11-4-5-12-18(17)23(26)33/h1-13,19-21H/t19-,20-,21+/m1/s1.
What are the key properties of (1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 491.42 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 1363206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).