[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate

C30H27FN2O5 — CID 177318497

IUPAC[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate
SMILESO=C(OOc1ccc(Nc2ccc(OCc3ccccc3)nc2OCc2ccccc2)cc1F)C1CCC1
InChIInChI=1S/C30H27FN2O5/c31-25-18-24(14-16-27(25)37-38-30(34)23-12-7-13-23)32-26-15-17-28(35-19-21-8-3-1-4-9-21)33-29(26)36-20-22-10-5-2-6-11-22/h1-6,8-11,14-18,23,32H,7,12-13,19-20H2
InChIKeyIMBRNEMHHUSWHZ-UHFFFAOYSA-N
MW514.55 g/mol
LogP6.76
Rot. Bonds11

About [4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate

[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate (PubChem CID 177318497) has the molecular formula C30H27FN2O5 and a molecular weight of 514.55 g/mol. Its IUPAC name is [4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate.

Molecular Properties

Compound Name[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate
PubChem CID177318497
Molecular FormulaC30H27FN2O5
Molecular Weight514.55 g/mol
Exact Mass514.19
IUPAC Name[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate
SMILESO=C(OOc1ccc(Nc2ccc(OCc3ccccc3)nc2OCc2ccccc2)cc1F)C1CCC1
InChIInChI=1S/C30H27FN2O5/c31-25-18-24(14-16-27(25)37-38-30(34)23-12-7-13-23)32-26-15-17-28(35-19-21-8-3-1-4-9-21)33-29(26)36-20-22-10-5-2-6-11-22/h1-6,8-11,14-18,23,32H,7,12-13,19-20H2
InChIKeyIMBRNEMHHUSWHZ-UHFFFAOYSA-N
XLogP6.76
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate
CID 139753891
tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156505562
tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156505723
Methyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate
CID 156505843
Tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate
CID 156505942
2-[1-[4-[[2,6-Bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]-4-hydroxypiperidin-4-yl]acetic acid
CID 156506239
Tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,5-difluorophenyl]-4-hydroxypiperidin-4-yl]acetate
CID 156506382
N-[3-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2,6-bis(phenylmethoxy)pyridin-3-amine
CID 156516024
Tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate
CID 156516190
tert-butyl N-[3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]-2,2-difluoropropyl]-N-methylcarbamate
CID 166116820
N-[4-(2,2-difluorobutyl)phenyl]-2,6-bis(phenylmethoxy)pyridin-3-amine;2-methoxy-2-methylpropane
CID 166117105
N-(3-fluorophenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine
CID 166168417

Frequently Asked Questions

What is the IUPAC name of [4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate?
The IUPAC name of [4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate (CID 177318497) is [4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate.
What is the SMILES notation for [4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate?
The canonical SMILES for [4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate is O=C(OOc1ccc(Nc2ccc(OCc3ccccc3)nc2OCc2ccccc2)cc1F)C1CCC1.
What is the InChIKey of [4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate?
The InChIKey is IMBRNEMHHUSWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O5/c31-25-18-24(14-16-27(25)37-38-30(34)23-12-7-13-23)32-26-15-17-28(35-19-21-8-3-1-4-9-21)33-29(26)36-20-22-10-5-2-6-11-22/h1-6,8-11,14-18,23,32H,7,12-13,19-20H2.
What are the key properties of [4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate?
[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate has a molecular weight of 514.55 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl] cyclobutanecarboperoxoate is sourced from PubChem (CID 177318497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).