N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide

C29H25F3N4O4 — CID 90050663

IUPACN-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide
SMILESC[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2ccc3c(c2)CC2(O3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
InChIInChI=1S/C29H25F3N4O4/c1-16-20(17-6-3-2-4-7-17)13-22(26(38)36(16)15-29(30,31)32)34-25(37)18-9-10-23-19(12-18)14-28(40-23)21-8-5-11-33-24(21)35-27(28)39/h2-12,16,20,22H,13-15H2,1H3,(H,34,37)(H,33,35,39)/t16-,20-,22+,28?/m1/s1
InChIKeyFLIDVDHQVHAMRL-HZNJDMCASA-N
MW550.54 g/mol
LogP3.93
Rot. Bonds4

About N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide

N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide (PubChem CID 90050663) has the molecular formula C29H25F3N4O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide.

Molecular Properties

Compound NameN-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide
PubChem CID90050663
Molecular FormulaC29H25F3N4O4
Molecular Weight550.54 g/mol
Exact Mass550.18
IUPAC NameN-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide
SMILESC[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2ccc3c(c2)CC2(O3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
InChIInChI=1S/C29H25F3N4O4/c1-16-20(17-6-3-2-4-7-17)13-22(26(38)36(16)15-29(30,31)32)34-25(37)18-9-10-23-19(12-18)14-28(40-23)21-8-5-11-33-24(21)35-27(28)39/h2-12,16,20,22H,13-15H2,1H3,(H,34,37)(H,33,35,39)/t16-,20-,22+,28?/m1/s1
InChIKeyFLIDVDHQVHAMRL-HZNJDMCASA-N
XLogP3.93
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide?
The IUPAC name of N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide (CID 90050663) is N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide.
What is the SMILES notation for N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide?
The canonical SMILES for N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide is C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2ccc3c(c2)CC2(O3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F.
What is the InChIKey of N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide?
The InChIKey is FLIDVDHQVHAMRL-HZNJDMCASA-N. The full InChI is InChI=1S/C29H25F3N4O4/c1-16-20(17-6-3-2-4-7-17)13-22(26(38)36(16)15-29(30,31)32)34-25(37)18-9-10-23-19(12-18)14-28(40-23)21-8-5-11-33-24(21)35-27(28)39/h2-12,16,20,22H,13-15H2,1H3,(H,34,37)(H,33,35,39)/t16-,20-,22+,28?/m1/s1.
What are the key properties of N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide?
N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide has a molecular weight of 550.54 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-3H-1-benzofuran]-5'-carboxamide is sourced from PubChem (CID 90050663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).