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

C46H44F4N4O8 — CID 68523854

IUPAC3-[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
SMILESCC(C)Oc1cc(N(Cc2cccnc2)c2ccc(C(=O)O)cc2)ccc1OC(F)F.CC(C)Oc1cc(N(Cc2cccnc2)c2cccc(C(=O)O)c2)ccc1OC(F)F
InChIInChI=1S/2C23H22F2N2O4/c1-15(2)30-21-12-19(8-9-20(21)31-23(24)25)27(14-16-5-4-10-26-13-16)18-7-3-6-17(11-18)22(28)29;1-15(2)30-21-12-19(9-10-20(21)31-23(24)25)27(14-16-4-3-11-26-13-16)18-7-5-17(6-8-18)22(28)29/h2*3-13,15,23H,14H2,1-2H3,(H,28,29)
InChIKeyFSEZWVBROYBOPY-UHFFFAOYSA-N
MW856.87 g/mol
LogP11.01
Rot. Bonds18

About 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

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 (PubChem CID 68523854) has the molecular formula C46H44F4N4O8 and a molecular weight of 856.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID68523854
Molecular FormulaC46H44F4N4O8
Molecular Weight856.87 g/mol
Exact Mass856.31
IUPAC Name3-[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
SMILESCC(C)Oc1cc(N(Cc2cccnc2)c2ccc(C(=O)O)cc2)ccc1OC(F)F.CC(C)Oc1cc(N(Cc2cccnc2)c2cccc(C(=O)O)c2)ccc1OC(F)F
InChIInChI=1S/2C23H22F2N2O4/c1-15(2)30-21-12-19(8-9-20(21)31-23(24)25)27(14-16-5-4-10-26-13-16)18-7-3-6-17(11-18)22(28)29;1-15(2)30-21-12-19(9-10-20(21)31-23(24)25)27(14-16-4-3-11-26-13-16)18-7-5-17(6-8-18)22(28)29/h2*3-13,15,23H,14H2,1-2H3,(H,28,29)
InChIKeyFSEZWVBROYBOPY-UHFFFAOYSA-N
XLogP11.01
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.87
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 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-[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
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68950967
1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone
CID 59179208
[(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 68572631
3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179214
tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 90710548
tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 91200726
3-[3-cyclopropyloxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid;3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 68521092
3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
CID 11487528
3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
CID 44603138
4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59179014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1cc(N(Cc2cccnc2)c2ccc(C(=O)O)cc2)ccc1OC(F)F.CC(C)Oc1cc(N(Cc2cccnc2)c2cccc(C(=O)O)c2)ccc1OC(F)F.
What is the InChIKey of 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?
The InChIKey is FSEZWVBROYBOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H22F2N2O4/c1-15(2)30-21-12-19(8-9-20(21)31-23(24)25)27(14-16-5-4-10-26-13-16)18-7-3-6-17(11-18)22(28)29;1-15(2)30-21-12-19(9-10-20(21)31-23(24)25)27(14-16-4-3-11-26-13-16)18-7-5-17(6-8-18)22(28)29/h2*3-13,15,23H,14H2,1-2H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 856.87 g/mol, XLogP of 11.01, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68523854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).