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

C23H28FNO4 — CID 110155036

IUPACN-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide
SMILESCOc1cccc([C@H]2C[C@@](C)(NC(=O)C(C)C)C[C@@H](c3ccc(F)cc3)O2)c1O
InChIInChI=1S/C23H28FNO4/c1-14(2)22(27)25-23(3)12-19(15-8-10-16(24)11-9-15)29-20(13-23)17-6-5-7-18(28-4)21(17)26/h5-11,14,19-20,26H,12-13H2,1-4H3,(H,25,27)/t19-,20+,23-/m0/s1
InChIKeyGITPOGIAPAHKBI-MZKRTTBSSA-N
MW401.48 g/mol
LogP4.66
Rot. Bonds5

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

N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide (PubChem CID 110155036) 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-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide
PubChem CID110155036
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC NameN-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide
SMILESCOc1cccc([C@H]2C[C@@](C)(NC(=O)C(C)C)C[C@@H](c3ccc(F)cc3)O2)c1O
InChIInChI=1S/C23H28FNO4/c1-14(2)22(27)25-23(3)12-19(15-8-10-16(24)11-9-15)29-20(13-23)17-6-5-7-18(28-4)21(17)26/h5-11,14,19-20,26H,12-13H2,1-4H3,(H,25,27)/t19-,20+,23-/m0/s1
InChIKeyGITPOGIAPAHKBI-MZKRTTBSSA-N
XLogP4.66
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.66
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-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide (CID 110155036) is N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide is COc1cccc([C@H]2C[C@@](C)(NC(=O)C(C)C)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]-2-methylpropanamide?
The InChIKey is GITPOGIAPAHKBI-MZKRTTBSSA-N. The full InChI is InChI=1S/C23H28FNO4/c1-14(2)22(27)25-23(3)12-19(15-8-10-16(24)11-9-15)29-20(13-23)17-6-5-7-18(28-4)21(17)26/h5-11,14,19-20,26H,12-13H2,1-4H3,(H,25,27)/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]-2-methylpropanamide?
N-[(2S,4S,6R)-2-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide has a molecular weight of 401.48 g/mol, XLogP of 4.66, 5 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-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110155036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).