tert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate

C34H37F2N3O4 — CID 166116820

IUPACtert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate
SMILESCN(CC(F)(F)Cc1ccc(Nc2ccc(OCc3ccccc3)nc2OCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H37F2N3O4/c1-33(2,3)43-32(40)39(4)24-34(35,36)21-25-15-17-28(18-16-25)37-29-19-20-30(41-22-26-11-7-5-8-12-26)38-31(29)42-23-27-13-9-6-10-14-27/h5-20,37H,21-24H2,1-4H3
InChIKeyOWCUAHWJUMNMOZ-UHFFFAOYSA-N
MW589.68 g/mol
LogP8.03
Rot. Bonds12

About tert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate

tert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate (PubChem CID 166116820) has the molecular formula C34H37F2N3O4 and a molecular weight of 589.68 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate
PubChem CID166116820
Molecular FormulaC34H37F2N3O4
Molecular Weight589.68 g/mol
Exact Mass589.28
IUPAC Nametert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate
SMILESCN(CC(F)(F)Cc1ccc(Nc2ccc(OCc3ccccc3)nc2OCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H37F2N3O4/c1-33(2,3)43-32(40)39(4)24-34(35,36)21-25-15-17-28(18-16-25)37-29-19-20-30(41-22-26-11-7-5-8-12-26)38-31(29)42-23-27-13-9-6-10-14-27/h5-20,37H,21-24H2,1-4H3
InChIKeyOWCUAHWJUMNMOZ-UHFFFAOYSA-N
XLogP8.03
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.68
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate (CID 166116820) is tert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate is CN(CC(F)(F)Cc1ccc(Nc2ccc(OCc3ccccc3)nc2OCc2ccccc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate?
The InChIKey is OWCUAHWJUMNMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N3O4/c1-33(2,3)43-32(40)39(4)24-34(35,36)21-25-15-17-28(18-16-25)37-29-19-20-30(41-22-26-11-7-5-8-12-26)38-31(29)42-23-27-13-9-6-10-14-27/h5-20,37H,21-24H2,1-4H3.
What are the key properties of tert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate?
tert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate has a molecular weight of 589.68 g/mol, XLogP of 8.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate is sourced from PubChem (CID 166116820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).