(1R,5S)-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 122546341

IUPAC(1R,5S)-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]1CCC2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N21
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-IZWQAAGNSA-N
MW625.59 g/mol
LogP8.52
Rot. Bonds6

About (1R,5S)-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)-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 122546341) has the molecular formula C31H30F7N3O3 and a molecular weight of 625.59 g/mol. Its IUPAC name is (1R,5S)-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)-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 CID122546341
Molecular FormulaC31H30F7N3O3
Molecular Weight625.59 g/mol
Exact Mass625.22
IUPAC Name(1R,5S)-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]1CCC2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N21
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-IZWQAAGNSA-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)-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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Related Compounds

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 78098385
(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 59287336
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;methane
CID 161497090
(4S)-3-[[5-amino-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 59287349
(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 87121657
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-propan-2-ylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 57397759
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethylsulfanyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 57392491
(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 90148854
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 24970058
7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
CID 130277723
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71526722
(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 87121470

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-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)-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 122546341) is (1R,5S)-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)-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)-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]1CCC2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N21.
What is the InChIKey of (1R,5S)-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-IZWQAAGNSA-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)-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)-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)-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 122546341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).