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

C30H26F7NO3 — CID 71525646

IUPAC(1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-(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](c3cccc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C30H26F7NO3/c1-15(2)20-13-22(26(40-3)14-23(20)31)19-8-7-18(30(35,36)37)12-21(19)24-9-10-25-27(41-28(39)38(24)25)16-5-4-6-17(11-16)29(32,33)34/h4-8,11-15,24-25,27H,9-10H2,1-3H3/t24-,25-,27+/m0/s1
InChIKeyQTTXWSVNQLUYMS-OHSXHVKISA-N
MW581.53 g/mol
LogP9.06
Rot. Bonds5

About (1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-(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-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 71525646) has the molecular formula C30H26F7NO3 and a molecular weight of 581.53 g/mol. Its IUPAC name is (1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-(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-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID71525646
Molecular FormulaC30H26F7NO3
Molecular Weight581.53 g/mol
Exact Mass581.18
IUPAC Name(1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-(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](c3cccc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C30H26F7NO3/c1-15(2)20-13-22(26(40-3)14-23(20)31)19-8-7-18(30(35,36)37)12-21(19)24-9-10-25-27(41-28(39)38(24)25)16-5-4-6-17(11-16)29(32,33)34/h4-8,11-15,24-25,27H,9-10H2,1-3H3/t24-,25-,27+/m0/s1
InChIKeyQTTXWSVNQLUYMS-OHSXHVKISA-N
XLogP9.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.53
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(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-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 71525646) is (1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-(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-(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-(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](c3cccc(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-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is QTTXWSVNQLUYMS-OHSXHVKISA-N. The full InChI is InChI=1S/C30H26F7NO3/c1-15(2)20-13-22(26(40-3)14-23(20)31)19-8-7-18(30(35,36)37)12-21(19)24-9-10-25-27(41-28(39)38(24)25)16-5-4-6-17(11-16)29(32,33)34/h4-8,11-15,24-25,27H,9-10H2,1-3H3/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-(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-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 581.53 g/mol, XLogP of 9.06, 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-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 71525646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).