(1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol

C21H24F3NO3 — CID 90331399

IUPAC(1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol
SMILESN[C@@]1(c2ccc(F)cc2F)CO[C@@H](COCc2ccccc2)C[C@H]1[C@@H](O)CF
InChIInChI=1S/C21H24F3NO3/c22-10-20(26)18-9-16(12-27-11-14-4-2-1-3-5-14)28-13-21(18,25)17-7-6-15(23)8-19(17)24/h1-8,16,18,20,26H,9-13,25H2/t16-,18+,20+,21-/m1/s1
InChIKeyBKEWZALAKLNMJK-GKBFQHABSA-N
MW395.42 g/mol
LogP3.07
Rot. Bonds7

About (1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol

(1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol (PubChem CID 90331399) has the molecular formula C21H24F3NO3 and a molecular weight of 395.42 g/mol. Its IUPAC name is (1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol.

Molecular Properties

Compound Name(1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol
PubChem CID90331399
Molecular FormulaC21H24F3NO3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name(1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol
SMILESN[C@@]1(c2ccc(F)cc2F)CO[C@@H](COCc2ccccc2)C[C@H]1[C@@H](O)CF
InChIInChI=1S/C21H24F3NO3/c22-10-20(26)18-9-16(12-27-11-14-4-2-1-3-5-14)28-13-21(18,25)17-7-6-15(23)8-19(17)24/h1-8,16,18,20,26H,9-13,25H2/t16-,18+,20+,21-/m1/s1
InChIKeyBKEWZALAKLNMJK-GKBFQHABSA-N
XLogP3.07
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol
CID 59281210
(3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole
CID 86721296
(2R,4R)-4-bromo-2-(phenylmethoxymethyl)oxolane
CID 11086853
1-(oxiran-2-ylmethoxy)-3-phenylmethoxypropan-2-ol
CID 162405278
(2R,4R,5R)-5-ethyl-2-(phenylmethoxymethyl)oxan-4-ol
CID 24764148
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
[(2S,4R,5S)-5-amino-2-ethyl-5-(2-fluorophenyl)oxan-4-yl]methanol
CID 58406074
bis[(2R,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 102597561
4-fluoro-2-(phenylmethoxymethyl)oxolane-3,4-diol
CID 142669372
oxiran-2-ylmethanol;phenylmethoxymethylbenzene
CID 87861777
2-[(3-fluorophenyl)methoxymethyl]oxolane
CID 91656930
(1S,2S,3S,4R)-2,3-bis(phenylmethoxymethyl)bicyclo[2.1.0]pentane
CID 166976209

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol?
The IUPAC name of (1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol (CID 90331399) is (1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol.
What is the SMILES notation for (1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol?
The canonical SMILES for (1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol is N[C@@]1(c2ccc(F)cc2F)CO[C@@H](COCc2ccccc2)C[C@H]1[C@@H](O)CF.
What is the InChIKey of (1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol?
The InChIKey is BKEWZALAKLNMJK-GKBFQHABSA-N. The full InChI is InChI=1S/C21H24F3NO3/c22-10-20(26)18-9-16(12-27-11-14-4-2-1-3-5-14)28-13-21(18,25)17-7-6-15(23)8-19(17)24/h1-8,16,18,20,26H,9-13,25H2/t16-,18+,20+,21-/m1/s1.
What are the key properties of (1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol?
(1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol has a molecular weight of 395.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,4R,5S)-5-amino-5-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]-2-fluoroethanol is sourced from PubChem (CID 90331399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).