methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate

C26H25F7N2O4 — CID 86635997

About methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate

methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate (PubChem CID 86635997) has the molecular formula C26H25F7N2O4 and a molecular weight of 562.48 g/mol. Its IUPAC name is methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate
• PubChem CID: 86635997
• Molecular Formula: C26H25F7N2O4
• Molecular Weight: 562.48 g/mol
• Exact Mass: 562.17
• IUPAC Name: methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate
• SMILES: COC(=O)NC1CCC(=O)N2C[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@H]12
• InChI: InChI=1S/C26H25F7N2O4/c1-13(15-9-16(25(28,29)30)11-17(10-15)26(31,32)33)39-20-12-35-21(36)8-7-19(34-24(37)38-2)23(35)22(20)14-3-5-18(27)6-4-14/h3-6,9-11,13,19-20,22-23H,7-8,12H2,1-2H3,(H,34,37)/t13-,19?,20+,22-,23+/m1/s1
• InChIKey: GYXRJPNOOPZQBC-NGOXTRIGSA-N
• XLogP: 5.82
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate?

The IUPAC name of methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate (CID 86635997) is methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate.

What is the SMILES notation for methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate?

The canonical SMILES for methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate is COC(=O)NC1CCC(=O)N2C[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@H]12.

What is the InChIKey of methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate?

The InChIKey is GYXRJPNOOPZQBC-NGOXTRIGSA-N. The full InChI is InChI=1S/C26H25F7N2O4/c1-13(15-9-16(25(28,29)30)11-17(10-15)26(31,32)33)39-20-12-35-21(36)8-7-19(34-24(37)38-2)23(35)22(20)14-3-5-18(27)6-4-14/h3-6,9-11,13,19-20,22-23H,7-8,12H2,1-2H3,(H,34,37)/t13-,19?,20+,22-,23+/m1/s1.

What are the key properties of methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate?

methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate has a molecular weight of 562.48 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl]carbamate is sourced from PubChem (CID 86635997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).