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

C31H28F7N3O3 — CID 71526104

IUPAC(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1cnc(N(C)C)cc1[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/C31H28F7N3O3/c1-15(2)19-11-21(26(43-5)13-23(19)32)22-14-39-27(40(3)4)12-20(22)24-6-7-25-28(44-29(42)41(24)25)16-8-17(30(33,34)35)10-18(9-16)31(36,37)38/h6-15,24-25,28H,1-5H3/t24-,25-,28+/m0/s1
InChIKeyHUCXOQZHDOLEFK-PNIUZAESSA-N
MW623.57 g/mol
LogP8.30
Rot. Bonds6

About (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-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)-4-pyridinyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 71526104) has the molecular formula C31H28F7N3O3 and a molecular weight of 623.57 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)-4-pyridinyl]-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)-4-pyridinyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID71526104
Molecular FormulaC31H28F7N3O3
Molecular Weight623.57 g/mol
Exact Mass623.20
IUPAC Name(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1cnc(N(C)C)cc1[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/C31H28F7N3O3/c1-15(2)19-11-21(26(43-5)13-23(19)32)22-14-39-27(40(3)4)12-20(22)24-6-7-25-28(44-29(42)41(24)25)16-8-17(30(33,34)35)10-18(9-16)31(36,37)38/h6-15,24-25,28H,1-5H3/t24-,25-,28+/m0/s1
InChIKeyHUCXOQZHDOLEFK-PNIUZAESSA-N
XLogP8.30
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.57
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-4-pyridinyl]-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)-4-pyridinyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 71526104) is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-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)-4-pyridinyl]-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)-4-pyridinyl]-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)cc1[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)-4-pyridinyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is HUCXOQZHDOLEFK-PNIUZAESSA-N. The full InChI is InChI=1S/C31H28F7N3O3/c1-15(2)19-11-21(26(43-5)13-23(19)32)22-14-39-27(40(3)4)12-20(22)24-6-7-25-28(44-29(42)41(24)25)16-8-17(30(33,34)35)10-18(9-16)31(36,37)38/h6-15,24-25,28H,1-5H3/t24-,25-,28+/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)-4-pyridinyl]-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)-4-pyridinyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 623.57 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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)-4-pyridinyl]-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 71526104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).