(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C30H27F7N4O3 — CID 71526015

IUPAC(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1cnc(N(C)C)nc1[C@@H]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C30H27F7N4O3/c1-14(2)18-11-19(24(43-5)12-21(18)31)20-13-38-27(40(3)4)39-25(20)22-6-7-23-26(44-28(42)41(22)23)15-8-16(29(32,33)34)10-17(9-15)30(35,36)37/h6-14,22-23,26H,1-5H3/t22-,23-,26+/m0/s1
InChIKeyPIIYFZSBOOECAZ-JCYRPKCISA-N
MW624.56 g/mol
LogP7.69
Rot. Bonds6

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

(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 71526015) has the molecular formula C30H27F7N4O3 and a molecular weight of 624.56 g/mol. Its IUPAC name is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-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-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID71526015
Molecular FormulaC30H27F7N4O3
Molecular Weight624.56 g/mol
Exact Mass624.20
IUPAC Name(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1cnc(N(C)C)nc1[C@@H]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C30H27F7N4O3/c1-14(2)18-11-19(24(43-5)12-21(18)31)20-13-38-27(40(3)4)39-25(20)22-6-7-23-26(44-28(42)41(22)23)15-8-16(29(32,33)34)10-17(9-15)30(35,36)37/h6-14,22-23,26H,1-5H3/t22-,23-,26+/m0/s1
InChIKeyPIIYFZSBOOECAZ-JCYRPKCISA-N
XLogP7.69
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.56
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-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-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 71526015) is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-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-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-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-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is COc1cc(F)c(C(C)C)cc1-c1cnc(N(C)C)nc1[C@@H]1C=C[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-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is PIIYFZSBOOECAZ-JCYRPKCISA-N. The full InChI is InChI=1S/C30H27F7N4O3/c1-14(2)18-11-19(24(43-5)12-21(18)31)20-13-38-27(40(3)4)39-25(20)22-6-7-23-26(44-28(42)41(22)23)15-8-16(29(32,33)34)10-17(9-15)30(35,36)37/h6-14,22-23,26H,1-5H3/t22-,23-,26+/m0/s1.
What are the key properties of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 624.56 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 71526015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).