N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide

C22H26FNO5 — CID 110155041

IUPACN-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
SMILESCOc1cccc([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)c1O
InChIInChI=1S/C22H26FNO5/c1-22(24-20(26)10-11-25)12-18(14-6-8-15(23)9-7-14)29-19(13-22)16-4-3-5-17(28-2)21(16)27/h3-9,18-19,25,27H,10-13H2,1-2H3,(H,24,26)/t18-,19+,22-/m0/s1
InChIKeyXNTPSJSMYQBCQZ-JQVVWYNYSA-N
MW403.45 g/mol
LogP3.39
Rot. Bonds6

About N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide

N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide (PubChem CID 110155041) has the molecular formula C22H26FNO5 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
PubChem CID110155041
Molecular FormulaC22H26FNO5
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC NameN-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
SMILESCOc1cccc([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)c1O
InChIInChI=1S/C22H26FNO5/c1-22(24-20(26)10-11-25)12-18(14-6-8-15(23)9-7-14)29-19(13-22)16-4-3-5-17(28-2)21(16)27/h3-9,18-19,25,27H,10-13H2,1-2H3,(H,24,26)/t18-,19+,22-/m0/s1
InChIKeyXNTPSJSMYQBCQZ-JQVVWYNYSA-N
XLogP3.39
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?
The IUPAC name of N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide (CID 110155041) is N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide.
What is the SMILES notation for N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide is COc1cccc([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)c1O.
What is the InChIKey of N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?
The InChIKey is XNTPSJSMYQBCQZ-JQVVWYNYSA-N. The full InChI is InChI=1S/C22H26FNO5/c1-22(24-20(26)10-11-25)12-18(14-6-8-15(23)9-7-14)29-19(13-22)16-4-3-5-17(28-2)21(16)27/h3-9,18-19,25,27H,10-13H2,1-2H3,(H,24,26)/t18-,19+,22-/m0/s1.
What are the key properties of N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?
N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide has a molecular weight of 403.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide is sourced from PubChem (CID 110155041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).