3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one

C26H19F4NO — CID 164595791

IUPAC3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one
SMILESO=C(c1ccn(Cc2c(F)cccc2F)c1)C(Cc1c(F)cccc1F)c1ccccc1
InChIInChI=1S/C26H19F4NO/c27-22-8-4-9-23(28)20(22)14-19(17-6-2-1-3-7-17)26(32)18-12-13-31(15-18)16-21-24(29)10-5-11-25(21)30/h1-13,15,19H,14,16H2
InChIKeyPPYDXVIEUFANKG-UHFFFAOYSA-N
MW437.44 g/mol
LogP6.30
Rot. Bonds7

About 3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one

3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one (PubChem CID 164595791) has the molecular formula C26H19F4NO and a molecular weight of 437.44 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one
PubChem CID164595791
Molecular FormulaC26H19F4NO
Molecular Weight437.44 g/mol
Exact Mass437.14
IUPAC Name3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one
SMILESO=C(c1ccn(Cc2c(F)cccc2F)c1)C(Cc1c(F)cccc1F)c1ccccc1
InChIInChI=1S/C26H19F4NO/c27-22-8-4-9-23(28)20(22)14-19(17-6-2-1-3-7-17)26(32)18-12-13-31(15-18)16-21-24(29)10-5-11-25(21)30/h1-13,15,19H,14,16H2
InChIKeyPPYDXVIEUFANKG-UHFFFAOYSA-N
XLogP6.30
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one?
The IUPAC name of 3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one (CID 164595791) is 3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one?
The canonical SMILES for 3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one is O=C(c1ccn(Cc2c(F)cccc2F)c1)C(Cc1c(F)cccc1F)c1ccccc1.
What is the InChIKey of 3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one?
The InChIKey is PPYDXVIEUFANKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4NO/c27-22-8-4-9-23(28)20(22)14-19(17-6-2-1-3-7-17)26(32)18-12-13-31(15-18)16-21-24(29)10-5-11-25(21)30/h1-13,15,19H,14,16H2.
What are the key properties of 3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one?
3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one has a molecular weight of 437.44 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 164595791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).