(1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C30H25F8NO3 — CID 71525645

IUPAC(1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C30H25F8NO3/c1-14(2)20-12-22(26(41-3)13-23(20)32)19-5-4-16(29(33,34)35)11-21(19)24-6-7-25-27(42-28(40)39(24)25)15-8-17(30(36,37)38)10-18(31)9-15/h4-5,8-14,24-25,27H,6-7H2,1-3H3/t24-,25-,27+/m0/s1
InChIKeyIHQOEWDYVOETDQ-OHSXHVKISA-N
MW599.52 g/mol
LogP9.20
Rot. Bonds5

About (1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 71525645) has the molecular formula C30H25F8NO3 and a molecular weight of 599.52 g/mol. Its IUPAC name is (1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-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)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID71525645
Molecular FormulaC30H25F8NO3
Molecular Weight599.52 g/mol
Exact Mass599.17
IUPAC Name(1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C30H25F8NO3/c1-14(2)20-12-22(26(41-3)13-23(20)32)19-5-4-16(29(33,34)35)11-21(19)24-6-7-25-27(42-28(40)39(24)25)15-8-17(30(36,37)38)10-18(31)9-15/h4-5,8-14,24-25,27H,6-7H2,1-3H3/t24-,25-,27+/m0/s1
InChIKeyIHQOEWDYVOETDQ-OHSXHVKISA-N
XLogP9.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.52
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-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)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-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)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 71525645) is (1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-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)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-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)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(F)cc(C(F)(F)F)c3)OC(=O)N12.
What is the InChIKey of (1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is IHQOEWDYVOETDQ-OHSXHVKISA-N. The full InChI is InChI=1S/C30H25F8NO3/c1-14(2)20-12-22(26(41-3)13-23(20)32)19-5-4-16(29(33,34)35)11-21(19)24-6-7-25-27(42-28(40)39(24)25)15-8-17(30(36,37)38)10-18(31)9-15/h4-5,8-14,24-25,27H,6-7H2,1-3H3/t24-,25-,27+/m0/s1.
What are the key properties of (1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 599.52 g/mol, XLogP of 9.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 71525645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).