tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate

C24H23F3N2O3 — CID 90710548

IUPACtert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(F)c2)c1
InChIInChI=1S/C24H23F3N2O3/c1-24(2,3)32-22(30)17-7-4-8-18(12-17)29(15-16-6-5-11-28-14-16)19-9-10-21(20(25)13-19)31-23(26)27/h4-14,23H,15H2,1-3H3
InChIKeyOWINRKBWNVETSS-UHFFFAOYSA-N
MW444.45 g/mol
LogP6.12
Rot. Bonds7

About tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate

tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate (PubChem CID 90710548) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
PubChem CID90710548
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Nametert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(F)c2)c1
InChIInChI=1S/C24H23F3N2O3/c1-24(2,3)32-22(30)17-7-4-8-18(12-17)29(15-16-6-5-11-28-14-16)19-9-10-21(20(25)13-19)31-23(26)27/h4-14,23H,15H2,1-3H3
InChIKeyOWINRKBWNVETSS-UHFFFAOYSA-N
XLogP6.12
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 68572631
tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 91200726
tert-butyl 3-[[6-(cyclopropylmethoxy)-5-(difluoromethoxy)-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 91024081
tert-butyl 3-[4-methoxy-3-propoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 91096084
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
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620
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-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate
CID 159314622
1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone
CID 59179208
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate
CID 68522385
3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68950967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate?
The IUPAC name of tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate (CID 90710548) is tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate.
What is the SMILES notation for tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate?
The canonical SMILES for tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate is CC(C)(C)OC(=O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(F)c2)c1.
What is the InChIKey of tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate?
The InChIKey is OWINRKBWNVETSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-24(2,3)32-22(30)17-7-4-8-18(12-17)29(15-16-6-5-11-28-14-16)19-9-10-21(20(25)13-19)31-23(26)27/h4-14,23H,15H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate?
tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate has a molecular weight of 444.45 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate is sourced from PubChem (CID 90710548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).