1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone

C44H36F8N4O6 — CID 162260289

IUPAC1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.CC(=O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
InChIInChI=1S/2C22H18F4N2O3/c1-14(29)16-5-2-6-17(10-16)28(13-15-4-3-9-27-12-15)18-7-8-19(30-21(23)24)20(11-18)31-22(25)26;1-14(29)16-4-6-17(7-5-16)28(13-15-3-2-10-27-12-15)18-8-9-19(30-21(23)24)20(11-18)31-22(25)26/h2*2-12,21-22H,13H2,1H3
InChIKeyZZDSZUMNUBHXBW-UHFFFAOYSA-N
MW868.78 g/mol
LogP11.65
Rot. Bonds18

About 1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone

1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone (PubChem CID 162260289) has the molecular formula C44H36F8N4O6 and a molecular weight of 868.78 g/mol. Its IUPAC name is 1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone
PubChem CID162260289
Molecular FormulaC44H36F8N4O6
Molecular Weight868.78 g/mol
Exact Mass868.25
IUPAC Name1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.CC(=O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
InChIInChI=1S/2C22H18F4N2O3/c1-14(29)16-5-2-6-17(10-16)28(13-15-4-3-9-27-12-15)18-7-8-19(30-21(23)24)20(11-18)31-22(25)26;1-14(29)16-4-6-17(7-5-16)28(13-15-3-2-10-27-12-15)18-8-9-19(30-21(23)24)20(11-18)31-22(25)26/h2*2-12,21-22H,13H2,1H3
InChIKeyZZDSZUMNUBHXBW-UHFFFAOYSA-N
XLogP11.65
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.78
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone
CID 59179208
3-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid;4-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68523854
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
[(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 68572631
tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 90710548
3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68950967
4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 91100208
3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline
CID 42639303
4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one
CID 143922495
2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol
CID 68521110
tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 91200726
3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
CID 11487528

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone?
The IUPAC name of 1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone (CID 162260289) is 1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone?
The canonical SMILES for 1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone is CC(=O)c1ccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.CC(=O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1.
What is the InChIKey of 1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone?
The InChIKey is ZZDSZUMNUBHXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18F4N2O3/c1-14(29)16-5-2-6-17(10-16)28(13-15-4-3-9-27-12-15)18-7-8-19(30-21(23)24)20(11-18)31-22(25)26;1-14(29)16-4-6-17(7-5-16)28(13-15-3-2-10-27-12-15)18-8-9-19(30-21(23)24)20(11-18)31-22(25)26/h2*2-12,21-22H,13H2,1H3.
What are the key properties of 1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone?
1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone has a molecular weight of 868.78 g/mol, XLogP of 11.65, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone is sourced from PubChem (CID 162260289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).