(2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

C13H15ClFNO6 — CID 46942456

IUPAC(2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H15ClFNO6/c14-6-3-5(1-2-7(6)15)16-13(21)12-11(20)10(19)9(18)8(4-17)22-12/h1-3,8-12,17-20H,4H2,(H,16,21)/t8-,9+,10+,11-,12-/m1/s1
InChIKeyYGWZUFXHQCFSBN-YBXAARCKSA-N
MW335.72 g/mol
LogP-0.74
Rot. Bonds3

About (2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

(2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide (PubChem CID 46942456) has the molecular formula C13H15ClFNO6 and a molecular weight of 335.72 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
PubChem CID46942456
Molecular FormulaC13H15ClFNO6
Molecular Weight335.72 g/mol
Exact Mass335.06
IUPAC Name(2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H15ClFNO6/c14-6-3-5(1-2-7(6)15)16-13(21)12-11(20)10(19)9(18)8(4-17)22-12/h1-3,8-12,17-20H,4H2,(H,16,21)/t8-,9+,10+,11-,12-/m1/s1
InChIKeyYGWZUFXHQCFSBN-YBXAARCKSA-N
XLogP-0.74
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.72
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
(1R,2S,6S,8S,9R)-N-(3-chloro-4-fluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124722699
(1R)-2,2-dichloro-N-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 7959731
(2S,3S,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161461
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)urea
CID 47238015
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623
N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxyethyl)oxamide
CID 7585032
N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide
CID 112987167
N-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)piperidine-4-carboxamide
CID 111148135
1-(3-chloro-4-fluorophenyl)-3-(3-fluorophenyl)urea
CID 108893983
2,5-dichloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 690469
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490016

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide (CID 46942456) is (2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
The InChIKey is YGWZUFXHQCFSBN-YBXAARCKSA-N. The full InChI is InChI=1S/C13H15ClFNO6/c14-6-3-5(1-2-7(6)15)16-13(21)12-11(20)10(19)9(18)8(4-17)22-12/h1-3,8-12,17-20H,4H2,(H,16,21)/t8-,9+,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
(2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide has a molecular weight of 335.72 g/mol, XLogP of -0.74, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide is sourced from PubChem (CID 46942456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).