3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one

C27H21F4NO — CID 164595775

IUPAC3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one
SMILESCn1c(Cc2c(F)cccc2F)ccc1C(=O)C(Cc1c(F)cccc1F)c1ccccc1
InChIInChI=1S/C27H21F4NO/c1-32-18(15-20-22(28)9-5-10-23(20)29)13-14-26(32)27(33)19(17-7-3-2-4-8-17)16-21-24(30)11-6-12-25(21)31/h2-14,19H,15-16H2,1H3
InChIKeyXUQSGWGEUGJQDA-UHFFFAOYSA-N
MW451.46 g/mol
LogP6.38
Rot. Bonds7

About 3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one

3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one (PubChem CID 164595775) has the molecular formula C27H21F4NO and a molecular weight of 451.46 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one
PubChem CID164595775
Molecular FormulaC27H21F4NO
Molecular Weight451.46 g/mol
Exact Mass451.16
IUPAC Name3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one
SMILESCn1c(Cc2c(F)cccc2F)ccc1C(=O)C(Cc1c(F)cccc1F)c1ccccc1
InChIInChI=1S/C27H21F4NO/c1-32-18(15-20-22(28)9-5-10-23(20)29)13-14-26(32)27(33)19(17-7-3-2-4-8-17)16-21-24(30)11-6-12-25(21)31/h2-14,19H,15-16H2,1H3
InChIKeyXUQSGWGEUGJQDA-UHFFFAOYSA-N
XLogP6.38
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one?
The IUPAC name of 3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one (CID 164595775) is 3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one?
The canonical SMILES for 3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one is Cn1c(Cc2c(F)cccc2F)ccc1C(=O)C(Cc1c(F)cccc1F)c1ccccc1.
What is the InChIKey of 3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one?
The InChIKey is XUQSGWGEUGJQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4NO/c1-32-18(15-20-22(28)9-5-10-23(20)29)13-14-26(32)27(33)19(17-7-3-2-4-8-17)16-21-24(30)11-6-12-25(21)31/h2-14,19H,15-16H2,1H3.
What are the key properties of 3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one?
3-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one has a molecular weight of 451.46 g/mol, XLogP of 6.38, 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-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 164595775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).