N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide

C27H28FNO4 — CID 110076547

IUPACN-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide
SMILESC[C@@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C27H28FNO4/c1-27(29-26(31)15-16-30)17-24(19-7-11-21(28)12-8-19)33-25(18-27)20-9-13-23(14-10-20)32-22-5-3-2-4-6-22/h2-14,24-25,30H,15-18H2,1H3,(H,29,31)/t24-,25+,27+/m0/s1
InChIKeyLEUDGDPFDXCSIQ-ZWEKWIFMSA-N
MW449.52 g/mol
LogP5.47
Rot. Bonds7

About N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide

N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide (PubChem CID 110076547) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide
PubChem CID110076547
Molecular FormulaC27H28FNO4
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC NameN-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide
SMILESC[C@@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C27H28FNO4/c1-27(29-26(31)15-16-30)17-24(19-7-11-21(28)12-8-19)33-25(18-27)20-9-13-23(14-10-20)32-22-5-3-2-4-6-22/h2-14,24-25,30H,15-18H2,1H3,(H,29,31)/t24-,25+,27+/m0/s1
InChIKeyLEUDGDPFDXCSIQ-ZWEKWIFMSA-N
XLogP5.47
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide?
The IUPAC name of N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide (CID 110076547) is N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide.
What is the SMILES notation for N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide is C[C@@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide?
The InChIKey is LEUDGDPFDXCSIQ-ZWEKWIFMSA-N. The full InChI is InChI=1S/C27H28FNO4/c1-27(29-26(31)15-16-30)17-24(19-7-11-21(28)12-8-19)33-25(18-27)20-9-13-23(14-10-20)32-22-5-3-2-4-6-22/h2-14,24-25,30H,15-18H2,1H3,(H,29,31)/t24-,25+,27+/m0/s1.
What are the key properties of N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide?
N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide has a molecular weight of 449.52 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide is sourced from PubChem (CID 110076547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).