8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane

C32H30F2N2O4 — CID 166472424

IUPAC8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESFc1cc(N2CCC3(CC2)OCCO3)c(F)cc1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C32H30F2N2O4/c33-27-20-29(36-15-13-32(14-16-36)39-17-18-40-32)28(34)19-26(27)25-11-12-30(37-21-23-7-3-1-4-8-23)35-31(25)38-22-24-9-5-2-6-10-24/h1-12,19-20H,13-18,21-22H2
InChIKeyXYNVCBWSIQDPBS-UHFFFAOYSA-N
MW544.60 g/mol
LogP6.53
Rot. Bonds8

About 8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 166472424) has the molecular formula C32H30F2N2O4 and a molecular weight of 544.60 g/mol. Its IUPAC name is 8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID166472424
Molecular FormulaC32H30F2N2O4
Molecular Weight544.60 g/mol
Exact Mass544.22
IUPAC Name8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESFc1cc(N2CCC3(CC2)OCCO3)c(F)cc1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C32H30F2N2O4/c33-27-20-29(36-15-13-32(14-16-36)39-17-18-40-32)28(34)19-26(27)25-11-12-30(37-21-23-7-3-1-4-8-23)35-31(25)38-22-24-9-5-2-6-10-24/h1-12,19-20H,13-18,21-22H2
InChIKeyXYNVCBWSIQDPBS-UHFFFAOYSA-N
XLogP6.53
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 166472424) is 8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane is Fc1cc(N2CCC3(CC2)OCCO3)c(F)cc1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of 8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is XYNVCBWSIQDPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N2O4/c33-27-20-29(36-15-13-32(14-16-36)39-17-18-40-32)28(34)19-26(27)25-11-12-30(37-21-23-7-3-1-4-8-23)35-31(25)38-22-24-9-5-2-6-10-24/h1-12,19-20H,13-18,21-22H2.
What are the key properties of 8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 544.60 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,5-difluorophenyl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 166472424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).