3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid

C24H22F2N2O5 — CID 68950967

IUPAC3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
SMILESO=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC3CCCO3)c2)c1
InChIInChI=1S/C24H22F2N2O5/c25-24(26)33-20-9-8-19(13-21(20)32-22-7-3-11-31-22)28(15-16-4-2-10-27-14-16)18-6-1-5-17(12-18)23(29)30/h1-2,4-6,8-10,12-14,22,24H,3,7,11,15H2,(H,29,30)
InChIKeyPJBDICIEQWPXES-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.23
Rot. Bonds9

About 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid

3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid (PubChem CID 68950967) has the molecular formula C24H22F2N2O5 and a molecular weight of 456.45 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
PubChem CID68950967
Molecular FormulaC24H22F2N2O5
Molecular Weight456.45 g/mol
Exact Mass456.15
IUPAC Name3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
SMILESO=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC3CCCO3)c2)c1
InChIInChI=1S/C24H22F2N2O5/c25-24(26)33-20-9-8-19(13-21(20)32-22-7-3-11-31-22)28(15-16-4-2-10-27-14-16)18-6-1-5-17(12-18)23(29)30/h1-2,4-6,8-10,12-14,22,24H,3,7,11,15H2,(H,29,30)
InChIKeyPJBDICIEQWPXES-UHFFFAOYSA-N
XLogP5.23
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[[6-cyclobutyloxy-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoic acid
CID 11487528
4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide
CID 68951771
[3-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]methanol
CID 68953171
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
N-(3-chlorophenyl)-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline
CID 18453298
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
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
4-methoxy-N-(3-morpholin-4-ylsulfonylphenyl)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline
CID 68954680
3-cyclopentyloxy-4-methoxy-N-[4-(oxolan-2-yloxy)phenyl]-N-(pyridin-3-ylmethyl)aniline
CID 22747709
tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 90710548

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
The IUPAC name of 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid (CID 68950967) is 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid is O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC3CCCO3)c2)c1.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
The InChIKey is PJBDICIEQWPXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O5/c25-24(26)33-20-9-8-19(13-21(20)32-22-7-3-11-31-22)28(15-16-4-2-10-27-14-16)18-6-1-5-17(12-18)23(29)30/h1-2,4-6,8-10,12-14,22,24H,3,7,11,15H2,(H,29,30).
What are the key properties of 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid?
3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid has a molecular weight of 456.45 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid is sourced from PubChem (CID 68950967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).