(2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

C14H17F2NO6 — CID 10426919

IUPAC(2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H17F2NO6/c15-7-2-1-6(8(16)3-7)4-17-14(22)13-12(21)11(20)10(19)9(5-18)23-13/h1-3,9-13,18-21H,4-5H2,(H,17,22)/t9-,10-,11+,12-,13+/m1/s1
InChIKeyRVZWFWHKCPOHST-LBELIVKGSA-N
MW333.29 g/mol
LogP-1.58
Rot. Bonds4

About (2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

(2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide (PubChem CID 10426919) has the molecular formula C14H17F2NO6 and a molecular weight of 333.29 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
PubChem CID10426919
Molecular FormulaC14H17F2NO6
Molecular Weight333.29 g/mol
Exact Mass333.10
IUPAC Name(2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H17F2NO6/c15-7-2-1-6(8(16)3-7)4-17-14(22)13-12(21)11(20)10(19)9(5-18)23-13/h1-3,9-13,18-21H,4-5H2,(H,17,22)/t9-,10-,11+,12-,13+/m1/s1
InChIKeyRVZWFWHKCPOHST-LBELIVKGSA-N
XLogP-1.58
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
The IUPAC name of (2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide (CID 10426919) is (2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide.
What is the SMILES notation for (2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
The canonical SMILES for (2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide is O=C(NCc1ccc(F)cc1F)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
The InChIKey is RVZWFWHKCPOHST-LBELIVKGSA-N. The full InChI is InChI=1S/C14H17F2NO6/c15-7-2-1-6(8(16)3-7)4-17-14(22)13-12(21)11(20)10(19)9(5-18)23-13/h1-3,9-13,18-21H,4-5H2,(H,17,22)/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
(2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide has a molecular weight of 333.29 g/mol, XLogP of -1.58, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-N-[(2,4-difluorophenyl)methyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide is sourced from PubChem (CID 10426919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).