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

C31H30F7N3O3 — CID 71525922

IUPAC(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(N(C)C)nc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C31H30F7N3O3/c1-15(2)20-13-21(25(43-5)14-22(20)32)19-6-9-26(40(3)4)39-27(19)23-7-8-24-28(44-29(42)41(23)24)16-10-17(30(33,34)35)12-18(11-16)31(36,37)38/h6,9-15,23-24,28H,7-8H2,1-5H3/t23-,24-,28+/m0/s1
InChIKeyQEJATQGJYCZWAP-IBGGVINMSA-N
MW625.59 g/mol
LogP8.52
Rot. Bonds6

About (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-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-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 71525922) has the molecular formula C31H30F7N3O3 and a molecular weight of 625.59 g/mol. Its IUPAC name is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-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-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID71525922
Molecular FormulaC31H30F7N3O3
Molecular Weight625.59 g/mol
Exact Mass625.22
IUPAC Name(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(N(C)C)nc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C31H30F7N3O3/c1-15(2)20-13-21(25(43-5)14-22(20)32)19-6-9-26(40(3)4)39-27(19)23-7-8-24-28(44-29(42)41(23)24)16-10-17(30(33,34)35)12-18(11-16)31(36,37)38/h6,9-15,23-24,28H,7-8H2,1-5H3/t23-,24-,28+/m0/s1
InChIKeyQEJATQGJYCZWAP-IBGGVINMSA-N
XLogP8.52
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.59
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-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-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-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-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 71525922) is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-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-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-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-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is COc1cc(F)c(C(C)C)cc1-c1ccc(N(C)C)nc1[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-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is QEJATQGJYCZWAP-IBGGVINMSA-N. The full InChI is InChI=1S/C31H30F7N3O3/c1-15(2)20-13-21(25(43-5)14-22(20)32)19-6-9-26(40(3)4)39-27(19)23-7-8-24-28(44-29(42)41(23)24)16-10-17(30(33,34)35)12-18(11-16)31(36,37)38/h6,9-15,23-24,28H,7-8H2,1-5H3/t23-,24-,28+/m0/s1.
What are the key properties of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-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-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 625.59 g/mol, XLogP of 8.52, 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-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 71525922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).