2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol

C27H29F2NO4 — CID 86304362

IUPAC2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol
SMILESCOc1ccc(OC)c(CNC2COC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2O)c1
InChIInChI=1S/C27H29F2NO4/c1-32-22-11-12-25(33-2)19(13-22)15-30-23-16-34-26(14-24(23)31)27(17-3-7-20(28)8-4-17)18-5-9-21(29)10-6-18/h3-13,23-24,26-27,30-31H,14-16H2,1-2H3
InChIKeyPOVRURSELNTFIN-UHFFFAOYSA-N
MW469.53 g/mol
LogP4.42
Rot. Bonds8

About 2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol

2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol (PubChem CID 86304362) has the molecular formula C27H29F2NO4 and a molecular weight of 469.53 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol
PubChem CID86304362
Molecular FormulaC27H29F2NO4
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol
SMILESCOc1ccc(OC)c(CNC2COC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2O)c1
InChIInChI=1S/C27H29F2NO4/c1-32-22-11-12-25(33-2)19(13-22)15-30-23-16-34-26(14-24(23)31)27(17-3-7-20(28)8-4-17)18-5-9-21(29)10-6-18/h3-13,23-24,26-27,30-31H,14-16H2,1-2H3
InChIKeyPOVRURSELNTFIN-UHFFFAOYSA-N
XLogP4.42
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol?
The IUPAC name of 2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol (CID 86304362) is 2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol?
The canonical SMILES for 2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol is COc1ccc(OC)c(CNC2COC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2O)c1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol?
The InChIKey is POVRURSELNTFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO4/c1-32-22-11-12-25(33-2)19(13-22)15-30-23-16-34-26(14-24(23)31)27(17-3-7-20(28)8-4-17)18-5-9-21(29)10-6-18/h3-13,23-24,26-27,30-31H,14-16H2,1-2H3.
What are the key properties of 2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol?
2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol has a molecular weight of 469.53 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol is sourced from PubChem (CID 86304362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).