(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C28H19F10NO3 — CID 71525462

IUPAC(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1ccc(F)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C28H19F10NO3/c1-41-23-7-3-17(29)12-20(23)18-4-2-14(26(30,31)32)11-19(18)21-5-6-22-24(42-25(40)39(21)22)13-8-15(27(33,34)35)10-16(9-13)28(36,37)38/h2-4,7-12,21-22,24H,5-6H2,1H3/t21-,22-,24+/m0/s1
InChIKeyNGPMRBWWGHKQQR-WPFOTENUSA-N
MW607.44 g/mol
LogP8.95
Rot. Bonds4

About (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 71525462) has the molecular formula C28H19F10NO3 and a molecular weight of 607.44 g/mol. Its IUPAC name is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID71525462
Molecular FormulaC28H19F10NO3
Molecular Weight607.44 g/mol
Exact Mass607.12
IUPAC Name(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1ccc(F)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C28H19F10NO3/c1-41-23-7-3-17(29)12-20(23)18-4-2-14(26(30,31)32)11-19(18)21-5-6-22-24(42-25(40)39(21)22)13-8-15(27(33,34)35)10-16(9-13)28(36,37)38/h2-4,7-12,21-22,24H,5-6H2,1H3/t21-,22-,24+/m0/s1
InChIKeyNGPMRBWWGHKQQR-WPFOTENUSA-N
XLogP8.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.44
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 71525462) is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is COc1ccc(F)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.
What is the InChIKey of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is NGPMRBWWGHKQQR-WPFOTENUSA-N. The full InChI is InChI=1S/C28H19F10NO3/c1-41-23-7-3-17(29)12-20(23)18-4-2-14(26(30,31)32)11-19(18)21-5-6-22-24(42-25(40)39(21)22)13-8-15(27(33,34)35)10-16(9-13)28(36,37)38/h2-4,7-12,21-22,24H,5-6H2,1H3/t21-,22-,24+/m0/s1.
What are the key properties of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 607.44 g/mol, XLogP of 8.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-fluoro-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 71525462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).