(3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H16F4N2O4 — CID 27816641

IUPAC(3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OC(F)(F)F)cc2)C(=O)N1c1ccccc1F
InChIInChI=1S/C24H16F4N2O4/c25-17-8-4-5-9-18(17)29-22(31)19-20(14-10-12-16(13-11-14)33-24(26,27)28)30(34-21(19)23(29)32)15-6-2-1-3-7-15/h1-13,19-21H/t19-,20-,21+/m0/s1
InChIKeyGKUKRAQJHRKUNW-PCCBWWKXSA-N
MW472.39 g/mol
LogP4.78
Rot. Bonds4

About (3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27816641) has the molecular formula C24H16F4N2O4 and a molecular weight of 472.39 g/mol. Its IUPAC name is (3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID27816641
Molecular FormulaC24H16F4N2O4
Molecular Weight472.39 g/mol
Exact Mass472.10
IUPAC Name(3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OC(F)(F)F)cc2)C(=O)N1c1ccccc1F
InChIInChI=1S/C24H16F4N2O4/c25-17-8-4-5-9-18(17)29-22(31)19-20(14-10-12-16(13-11-14)33-24(26,27)28)30(34-21(19)23(29)32)15-6-2-1-3-7-15/h1-13,19-21H/t19-,20-,21+/m0/s1
InChIKeyGKUKRAQJHRKUNW-PCCBWWKXSA-N
XLogP4.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S,3aS,6aR)-5-naphthalen-1-yl-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2038621
(3S,3aR,6aR)-5-(4-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457822
[4-[(3R,3aS,6aS)-5-(2-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzoate
CID 6586271
(3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98361110
(3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51463147
(3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27835655
(3S,3aS,6aS)-5-(4-ethoxyphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457823
(3R,3aS,6aR)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27862284
(3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7896930
(3S,3aS,6aR)-5-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2021002
(3S,3aS,6aR)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27819595
(3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7321631

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27816641) is (3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OC(F)(F)F)cc2)C(=O)N1c1ccccc1F.
What is the InChIKey of (3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is GKUKRAQJHRKUNW-PCCBWWKXSA-N. The full InChI is InChI=1S/C24H16F4N2O4/c25-17-8-4-5-9-18(17)29-22(31)19-20(14-10-12-16(13-11-14)33-24(26,27)28)30(34-21(19)23(29)32)15-6-2-1-3-7-15/h1-13,19-21H/t19-,20-,21+/m0/s1.
What are the key properties of (3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 472.39 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-5-(2-fluorophenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 27816641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).