[4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite

C25H26FN3O3 — CID 71155961

IUPAC[4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite
SMILESCc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OF)cc1
InChIInChI=1S/C25H26FN3O3/c1-16-14-29(15-17(2)31-16)24-12-9-20(13-27-24)28-25(30)23-6-4-5-22(18(23)3)19-7-10-21(32-26)11-8-19/h4-13,16-17H,14-15H2,1-3H3,(H,28,30)/t16-,17+
InChIKeyQROXUZHLXAVELS-CALCHBBNSA-N
MW435.50 g/mol
LogP5.19
Rot. Bonds5

About [4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite

[4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite (PubChem CID 71155961) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is [4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite.

Molecular Properties

Compound Name[4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite
PubChem CID71155961
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name[4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite
SMILESCc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OF)cc1
InChIInChI=1S/C25H26FN3O3/c1-16-14-29(15-17(2)31-16)24-12-9-20(13-27-24)28-25(30)23-6-4-5-22(18(23)3)19-7-10-21(32-26)11-8-19/h4-13,16-17H,14-15H2,1-3H3,(H,28,30)/t16-,17+
InChIKeyQROXUZHLXAVELS-CALCHBBNSA-N
XLogP5.19
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite?
The IUPAC name of [4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite (CID 71155961) is [4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite.
What is the SMILES notation for [4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite?
The canonical SMILES for [4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite is Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OF)cc1.
What is the InChIKey of [4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite?
The InChIKey is QROXUZHLXAVELS-CALCHBBNSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-16-14-29(15-17(2)31-16)24-12-9-20(13-27-24)28-25(30)23-6-4-5-22(18(23)3)19-7-10-21(32-26)11-8-19/h4-13,16-17H,14-15H2,1-3H3,(H,28,30)/t16-,17+.
What are the key properties of [4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite?
[4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite has a molecular weight of 435.50 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]carbamoyl]-2-methylphenyl]phenyl] hypofluorite is sourced from PubChem (CID 71155961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).