2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone

C24H25F3N2O2 — CID 11532060

IUPAC2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3ccc(C(=O)C(F)(F)F)cc3)ccc2o1
InChIInChI=1S/C24H25F3N2O2/c1-16-3-2-11-29(16)12-10-21-14-19-13-17(4-9-22(19)31-21)15-28-20-7-5-18(6-8-20)23(30)24(25,26)27/h4-9,13-14,16,28H,2-3,10-12,15H2,1H3/t16-/m1/s1
InChIKeyOWXQFZDEEHZHGI-MRXNPFEDSA-N
MW430.47 g/mol
LogP5.82
Rot. Bonds7

About 2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone

2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone (PubChem CID 11532060) has the molecular formula C24H25F3N2O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone
PubChem CID11532060
Molecular FormulaC24H25F3N2O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3ccc(C(=O)C(F)(F)F)cc3)ccc2o1
InChIInChI=1S/C24H25F3N2O2/c1-16-3-2-11-29(16)12-10-21-14-19-13-17(4-9-22(19)31-21)15-28-20-7-5-18(6-8-20)23(30)24(25,26)27/h4-9,13-14,16,28H,2-3,10-12,15H2,1H3/t16-/m1/s1
InChIKeyOWXQFZDEEHZHGI-MRXNPFEDSA-N
XLogP5.82
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone (CID 11532060) is 2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone is C[C@@H]1CCCN1CCc1cc2cc(CNc3ccc(C(=O)C(F)(F)F)cc3)ccc2o1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone?
The InChIKey is OWXQFZDEEHZHGI-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25F3N2O2/c1-16-3-2-11-29(16)12-10-21-14-19-13-17(4-9-22(19)31-21)15-28-20-7-5-18(6-8-20)23(30)24(25,26)27/h4-9,13-14,16,28H,2-3,10-12,15H2,1H3/t16-/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone?
2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone has a molecular weight of 430.47 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]phenyl]ethanone is sourced from PubChem (CID 11532060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).