5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C31H35F4N3O3 — CID 123364416

IUPAC5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESC=C(C=C(C)C=CC(F)(F)F)C1OC(=O)N2C(c3nc(N(C)C)ccc3-c3cc(C(C)C)c(F)cc3OC)CCC12
InChIInChI=1S/C31H35F4N3O3/c1-17(2)21-15-22(26(40-7)16-23(21)32)20-8-11-27(37(5)6)36-28(20)24-9-10-25-29(41-30(39)38(24)25)19(4)14-18(3)12-13-31(33,34)35/h8,11-17,24-25,29H,4,9-10H2,1-3,5-7H3
InChIKeyUTOULJMSMZVEMF-UHFFFAOYSA-N
MW573.63 g/mol
LogP7.73
Rot. Bonds8

About 5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 123364416) has the molecular formula C31H35F4N3O3 and a molecular weight of 573.63 g/mol. Its IUPAC name is 5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID123364416
Molecular FormulaC31H35F4N3O3
Molecular Weight573.63 g/mol
Exact Mass573.26
IUPAC Name5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESC=C(C=C(C)C=CC(F)(F)F)C1OC(=O)N2C(c3nc(N(C)C)ccc3-c3cc(C(C)C)c(F)cc3OC)CCC12
InChIInChI=1S/C31H35F4N3O3/c1-17(2)21-15-22(26(40-7)16-23(21)32)20-8-11-27(37(5)6)36-28(20)24-9-10-25-29(41-30(39)38(24)25)19(4)14-18(3)12-13-31(33,34)35/h8,11-17,24-25,29H,4,9-10H2,1-3,5-7H3
InChIKeyUTOULJMSMZVEMF-UHFFFAOYSA-N
XLogP7.73
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of 5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 123364416) is 5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for 5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for 5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is C=C(C=C(C)C=CC(F)(F)F)C1OC(=O)N2C(c3nc(N(C)C)ccc3-c3cc(C(C)C)c(F)cc3OC)CCC12.
What is the InChIKey of 5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is UTOULJMSMZVEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N3O3/c1-17(2)21-15-22(26(40-7)16-23(21)32)20-8-11-27(37(5)6)36-28(20)24-9-10-25-29(41-30(39)38(24)25)19(4)14-18(3)12-13-31(33,34)35/h8,11-17,24-25,29H,4,9-10H2,1-3,5-7H3.
What are the key properties of 5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 573.63 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]-1-(7,7,7-trifluoro-4-methylhepta-1,3,5-trien-2-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 123364416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).