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

C23H28FNO5 — CID 110155064

IUPACN-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(OC)c2O)C1
InChIInChI=1S/C23H28FNO5/c1-23(25-21(26)11-12-28-2)13-19(15-7-9-16(24)10-8-15)30-20(14-23)17-5-4-6-18(29-3)22(17)27/h4-10,19-20,27H,11-14H2,1-3H3,(H,25,26)/t19-,20+,23-/m0/s1
InChIKeyZXFSFVKBLIRJMI-MZKRTTBSSA-N
MW417.48 g/mol
LogP4.04
Rot. Bonds7

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

N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide (PubChem CID 110155064) has the molecular formula C23H28FNO5 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
PubChem CID110155064
Molecular FormulaC23H28FNO5
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC NameN-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(OC)c2O)C1
InChIInChI=1S/C23H28FNO5/c1-23(25-21(26)11-12-28-2)13-19(15-7-9-16(24)10-8-15)30-20(14-23)17-5-4-6-18(29-3)22(17)27/h4-10,19-20,27H,11-14H2,1-3H3,(H,25,26)/t19-,20+,23-/m0/s1
InChIKeyZXFSFVKBLIRJMI-MZKRTTBSSA-N
XLogP4.04
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-methoxypropanamide?
The IUPAC name of N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide (CID 110155064) is N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide is COCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(OC)c2O)C1.
What is the InChIKey of N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The InChIKey is ZXFSFVKBLIRJMI-MZKRTTBSSA-N. The full InChI is InChI=1S/C23H28FNO5/c1-23(25-21(26)11-12-28-2)13-19(15-7-9-16(24)10-8-15)30-20(14-23)17-5-4-6-18(29-3)22(17)27/h4-10,19-20,27H,11-14H2,1-3H3,(H,25,26)/t19-,20+,23-/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-methoxypropanamide?
N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide has a molecular weight of 417.48 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 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-methoxypropanamide is sourced from PubChem (CID 110155064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).