tert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C34H35F7N2O4 — CID 24888940

IUPACtert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCN(C(=O)OC(C)(C)C)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F7N2O4/c1-19(22-13-24(33(36,37)38)17-25(14-22)34(39,40)41)46-28-18-43-27(30(28)21-5-7-26(35)8-6-21)15-23(16-29(43)44)20-9-11-42(12-10-20)31(45)47-32(2,3)4/h5-9,13-14,16-17,19,27-28,30H,10-12,15,18H2,1-4H3/t19-,27?,28+,30+/m1/s1
InChIKeyARPGHLPKBSIRIH-OMKJIRLASA-N
MW668.65 g/mol
LogP8.20
Rot. Bonds5

About tert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 24888940) has the molecular formula C34H35F7N2O4 and a molecular weight of 668.65 g/mol. Its IUPAC name is tert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID24888940
Molecular FormulaC34H35F7N2O4
Molecular Weight668.65 g/mol
Exact Mass668.25
IUPAC Nametert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCN(C(=O)OC(C)(C)C)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F7N2O4/c1-19(22-13-24(33(36,37)38)17-25(14-22)34(39,40)41)46-28-18-43-27(30(28)21-5-7-26(35)8-6-21)15-23(16-29(43)44)20-9-11-42(12-10-20)31(45)47-32(2,3)4/h5-9,13-14,16-17,19,27-28,30H,10-12,15,18H2,1-4H3/t19-,27?,28+,30+/m1/s1
InChIKeyARPGHLPKBSIRIH-OMKJIRLASA-N
XLogP8.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.65
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 24888940) is tert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@@H](O[C@H]1CN2C(=O)C=C(C3=CCN(C(=O)OC(C)(C)C)CC3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ARPGHLPKBSIRIH-OMKJIRLASA-N. The full InChI is InChI=1S/C34H35F7N2O4/c1-19(22-13-24(33(36,37)38)17-25(14-22)34(39,40)41)46-28-18-43-27(30(28)21-5-7-26(35)8-6-21)15-23(16-29(43)44)20-9-11-42(12-10-20)31(45)47-32(2,3)4/h5-9,13-14,16-17,19,27-28,30H,10-12,15,18H2,1-4H3/t19-,27?,28+,30+/m1/s1.
What are the key properties of tert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 668.65 g/mol, XLogP of 8.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 24888940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).