(2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol

C22H22F3NO5 — CID 69379476

IUPAC(2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc3ccccc3[nH]2)[C@H](O)[C@](O)(Cc2ccc(C(F)F)cc2)[C@@]1(O)F
InChIInChI=1S/C22H22F3NO5/c23-20(24)13-7-5-12(6-8-13)10-21(29)19(28)18(31-17(11-27)22(21,25)30)16-9-14-3-1-2-4-15(14)26-16/h1-9,17-20,26-30H,10-11H2/t17-,18+,19+,21-,22-/m1/s1
InChIKeyWOEWZRZNAGLPKG-YUQCVWRMSA-N
MW437.41 g/mol
LogP2.53
Rot. Bonds5

About (2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol

(2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol (PubChem CID 69379476) has the molecular formula C22H22F3NO5 and a molecular weight of 437.41 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol
PubChem CID69379476
Molecular FormulaC22H22F3NO5
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC Name(2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc3ccccc3[nH]2)[C@H](O)[C@](O)(Cc2ccc(C(F)F)cc2)[C@@]1(O)F
InChIInChI=1S/C22H22F3NO5/c23-20(24)13-7-5-12(6-8-13)10-21(29)19(28)18(31-17(11-27)22(21,25)30)16-9-14-3-1-2-4-15(14)26-16/h1-9,17-20,26-30H,10-11H2/t17-,18+,19+,21-,22-/m1/s1
InChIKeyWOEWZRZNAGLPKG-YUQCVWRMSA-N
XLogP2.53
TPSA105.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol (CID 69379476) is (2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc3ccccc3[nH]2)[C@H](O)[C@](O)(Cc2ccc(C(F)F)cc2)[C@@]1(O)F.
What is the InChIKey of (2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol?
The InChIKey is WOEWZRZNAGLPKG-YUQCVWRMSA-N. The full InChI is InChI=1S/C22H22F3NO5/c23-20(24)13-7-5-12(6-8-13)10-21(29)19(28)18(31-17(11-27)22(21,25)30)16-9-14-3-1-2-4-15(14)26-16/h1-9,17-20,26-30H,10-11H2/t17-,18+,19+,21-,22-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol?
(2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol has a molecular weight of 437.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-4-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-2-(hydroxymethyl)-6-(1H-indol-2-yl)oxane-3,4,5-triol is sourced from PubChem (CID 69379476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).