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

C23H28FNO4 — CID 110155065

IUPACN-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(C)ccc2O)C1
InChIInChI=1S/C23H28FNO4/c1-15-4-9-19(26)18(12-15)21-14-23(2,25-22(27)10-11-28-3)13-20(29-21)16-5-7-17(24)8-6-16/h4-9,12,20-21,26H,10-11,13-14H2,1-3H3,(H,25,27)/t20-,21+,23-/m0/s1
InChIKeyDHQQFKCGPZDHLI-XJUOHMSHSA-N
MW401.48 g/mol
LogP4.34
Rot. Bonds6

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

N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide (PubChem CID 110155065) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
PubChem CID110155065
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC NameN-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(C)ccc2O)C1
InChIInChI=1S/C23H28FNO4/c1-15-4-9-19(26)18(12-15)21-14-23(2,25-22(27)10-11-28-3)13-20(29-21)16-5-7-17(24)8-6-16/h4-9,12,20-21,26H,10-11,13-14H2,1-3H3,(H,25,27)/t20-,21+,23-/m0/s1
InChIKeyDHQQFKCGPZDHLI-XJUOHMSHSA-N
XLogP4.34
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.34
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)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The IUPAC name of N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide (CID 110155065) is N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide is COCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(C)ccc2O)C1.
What is the InChIKey of N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The InChIKey is DHQQFKCGPZDHLI-XJUOHMSHSA-N. The full InChI is InChI=1S/C23H28FNO4/c1-15-4-9-19(26)18(12-15)21-14-23(2,25-22(27)10-11-28-3)13-20(29-21)16-5-7-17(24)8-6-16/h4-9,12,20-21,26H,10-11,13-14H2,1-3H3,(H,25,27)/t20-,21+,23-/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-methoxypropanamide?
N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide has a molecular weight of 401.48 g/mol, XLogP of 4.34, 6 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)-6-(2-hydroxy-5-methylphenyl)-4-methyloxan-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110155065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).