2-[bis(4-fluorophenyl)methyl]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol

C27H26F2N2O3 — CID 122591268

IUPAC2-[bis(4-fluorophenyl)methyl]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol
SMILESCc1nc2ccc(CNC3COC(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3O)cc2o1
InChIInChI=1S/C27H26F2N2O3/c1-16-31-22-11-2-17(12-25(22)34-16)14-30-23-15-33-26(13-24(23)32)27(18-3-7-20(28)8-4-18)19-5-9-21(29)10-6-19/h2-12,23-24,26-27,30,32H,13-15H2,1H3
InChIKeyKEXMRWRQZMGGPA-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.85
Rot. Bonds6

About 2-[bis(4-fluorophenyl)methyl]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol

2-[bis(4-fluorophenyl)methyl]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol (PubChem CID 122591268) has the molecular formula C27H26F2N2O3 and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methyl]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methyl]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol
PubChem CID122591268
Molecular FormulaC27H26F2N2O3
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC Name2-[bis(4-fluorophenyl)methyl]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol
SMILESCc1nc2ccc(CNC3COC(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3O)cc2o1
InChIInChI=1S/C27H26F2N2O3/c1-16-31-22-11-2-17(12-25(22)34-16)14-30-23-15-33-26(13-24(23)32)27(18-3-7-20(28)8-4-18)19-5-9-21(29)10-6-19/h2-12,23-24,26-27,30,32H,13-15H2,1H3
InChIKeyKEXMRWRQZMGGPA-UHFFFAOYSA-N
XLogP4.85
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.85
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-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol?
The IUPAC name of 2-[bis(4-fluorophenyl)methyl]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol (CID 122591268) is 2-[bis(4-fluorophenyl)methyl]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methyl]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol?
The canonical SMILES for 2-[bis(4-fluorophenyl)methyl]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol is Cc1nc2ccc(CNC3COC(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3O)cc2o1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methyl]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol?
The InChIKey is KEXMRWRQZMGGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O3/c1-16-31-22-11-2-17(12-25(22)34-16)14-30-23-15-33-26(13-24(23)32)27(18-3-7-20(28)8-4-18)19-5-9-21(29)10-6-19/h2-12,23-24,26-27,30,32H,13-15H2,1H3.
What are the key properties of 2-[bis(4-fluorophenyl)methyl]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol?
2-[bis(4-fluorophenyl)methyl]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol has a molecular weight of 464.51 g/mol, XLogP of 4.85, 6 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-methyl-1,3-benzoxazol-6-yl)methylamino]oxan-4-ol is sourced from PubChem (CID 122591268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).