tert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate

C24H23F3N2O3 — CID 91008053

IUPACtert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(NC(c2cccnc2)c2ccc(OC(F)F)c(F)c2)c1
InChIInChI=1S/C24H23F3N2O3/c1-24(2,3)32-22(30)16-6-4-8-18(12-16)29-21(17-7-5-11-28-14-17)15-9-10-20(19(25)13-15)31-23(26)27/h4-14,21,23,29H,1-3H3
InChIKeyMBYZIOVPEZFYFQ-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.98
Rot. Bonds7

About tert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate

tert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate (PubChem CID 91008053) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is tert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate
PubChem CID91008053
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Nametert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(NC(c2cccnc2)c2ccc(OC(F)F)c(F)c2)c1
InChIInChI=1S/C24H23F3N2O3/c1-24(2,3)32-22(30)16-6-4-8-18(12-16)29-21(17-7-5-11-28-14-17)15-9-10-20(19(25)13-15)31-23(26)27/h4-14,21,23,29H,1-3H3
InChIKeyMBYZIOVPEZFYFQ-UHFFFAOYSA-N
XLogP5.98
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate?
The IUPAC name of tert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate (CID 91008053) is tert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate.
What is the SMILES notation for tert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate?
The canonical SMILES for tert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate is CC(C)(C)OC(=O)c1cccc(NC(c2cccnc2)c2ccc(OC(F)F)c(F)c2)c1.
What is the InChIKey of tert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate?
The InChIKey is MBYZIOVPEZFYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-24(2,3)32-22(30)16-6-4-8-18(12-16)29-21(17-7-5-11-28-14-17)15-9-10-20(19(25)13-15)31-23(26)27/h4-14,21,23,29H,1-3H3.
What are the key properties of tert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate?
tert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate has a molecular weight of 444.45 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[4-(difluoromethoxy)-3-fluorophenyl]-pyridin-3-ylmethyl]amino]benzoate is sourced from PubChem (CID 91008053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).