N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide

C22H26FNO4 — CID 110155042

IUPACN-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
SMILESCc1ccc(O)c([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)c1
InChIInChI=1S/C22H26FNO4/c1-14-3-8-18(26)17(11-14)20-13-22(2,24-21(27)9-10-25)12-19(28-20)15-4-6-16(23)7-5-15/h3-8,11,19-20,25-26H,9-10,12-13H2,1-2H3,(H,24,27)/t19-,20+,22-/m0/s1
InChIKeyBITOCPIMSSPJIJ-VWPQPMDRSA-N
MW387.45 g/mol
LogP3.69
Rot. Bonds5

About N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide

N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide (PubChem CID 110155042) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
PubChem CID110155042
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC NameN-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
SMILESCc1ccc(O)c([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)c1
InChIInChI=1S/C22H26FNO4/c1-14-3-8-18(26)17(11-14)20-13-22(2,24-21(27)9-10-25)12-19(28-20)15-4-6-16(23)7-5-15/h3-8,11,19-20,25-26H,9-10,12-13H2,1-2H3,(H,24,27)/t19-,20+,22-/m0/s1
InChIKeyBITOCPIMSSPJIJ-VWPQPMDRSA-N
XLogP3.69
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?
The IUPAC name of N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide (CID 110155042) is N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide.
What is the SMILES notation for N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide is Cc1ccc(O)c([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)c1.
What is the InChIKey of N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?
The InChIKey is BITOCPIMSSPJIJ-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-14-3-8-18(26)17(11-14)20-13-22(2,24-21(27)9-10-25)12-19(28-20)15-4-6-16(23)7-5-15/h3-8,11,19-20,25-26H,9-10,12-13H2,1-2H3,(H,24,27)/t19-,20+,22-/m0/s1.
What are the key properties of N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?
N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide has a molecular weight of 387.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide is sourced from PubChem (CID 110155042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).