8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol

C30H33BrF7NO4 — CID 10327249

IUPAC8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol
SMILESC[C@@H](O[C@H]1OCCC(CN2CCC3(CC2)COCC3O)[C@@H]1c1ccc(F)c(Br)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H33BrF7NO4/c1-17(20-10-21(29(33,34)35)13-22(11-20)30(36,37)38)43-27-26(18-2-3-24(32)23(31)12-18)19(4-9-42-27)14-39-7-5-28(6-8-39)16-41-15-25(28)40/h2-3,10-13,17,19,25-27,40H,4-9,14-16H2,1H3/t17-,19?,25?,26+,27-/m1/s1
InChIKeyPSLKCLNRJQMZOW-BNFYFRFRSA-N
MW684.49 g/mol
LogP7.32
Rot. Bonds6

About 8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol

8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol (PubChem CID 10327249) has the molecular formula C30H33BrF7NO4 and a molecular weight of 684.49 g/mol. Its IUPAC name is 8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol.

Molecular Properties

Compound Name8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol
PubChem CID10327249
Molecular FormulaC30H33BrF7NO4
Molecular Weight684.49 g/mol
Exact Mass683.15
IUPAC Name8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol
SMILESC[C@@H](O[C@H]1OCCC(CN2CCC3(CC2)COCC3O)[C@@H]1c1ccc(F)c(Br)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H33BrF7NO4/c1-17(20-10-21(29(33,34)35)13-22(11-20)30(36,37)38)43-27-26(18-2-3-24(32)23(31)12-18)19(4-9-42-27)14-39-7-5-28(6-8-39)16-41-15-25(28)40/h2-3,10-13,17,19,25-27,40H,4-9,14-16H2,1H3/t17-,19?,25?,26+,27-/m1/s1
InChIKeyPSLKCLNRJQMZOW-BNFYFRFRSA-N
XLogP7.32
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.49
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol?
The IUPAC name of 8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol (CID 10327249) is 8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol.
What is the SMILES notation for 8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol?
The canonical SMILES for 8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol is C[C@@H](O[C@H]1OCCC(CN2CCC3(CC2)COCC3O)[C@@H]1c1ccc(F)c(Br)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol?
The InChIKey is PSLKCLNRJQMZOW-BNFYFRFRSA-N. The full InChI is InChI=1S/C30H33BrF7NO4/c1-17(20-10-21(29(33,34)35)13-22(11-20)30(36,37)38)43-27-26(18-2-3-24(32)23(31)12-18)19(4-9-42-27)14-39-7-5-28(6-8-39)16-41-15-25(28)40/h2-3,10-13,17,19,25-27,40H,4-9,14-16H2,1H3/t17-,19?,25?,26+,27-/m1/s1.
What are the key properties of 8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol?
8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol has a molecular weight of 684.49 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-bromo-4-fluorophenyl)oxan-4-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-4-ol is sourced from PubChem (CID 10327249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).