N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide

C21H23ClFNO3 — CID 110155069

IUPACN-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide
SMILESCOc1cc([C@H]2C[C@@](C)(NC(C)=O)C[C@@H](c3ccc(Cl)cc3)O2)ccc1F
InChIInChI=1S/C21H23ClFNO3/c1-13(25)24-21(2)11-19(14-4-7-16(22)8-5-14)27-20(12-21)15-6-9-17(23)18(10-15)26-3/h4-10,19-20H,11-12H2,1-3H3,(H,24,25)/t19-,20+,21-/m0/s1
InChIKeySKASTHATBDJIQK-HBMCJLEFSA-N
MW391.87 g/mol
LogP4.98
Rot. Bonds4

About N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide

N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide (PubChem CID 110155069) has the molecular formula C21H23ClFNO3 and a molecular weight of 391.87 g/mol. Its IUPAC name is N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide
PubChem CID110155069
Molecular FormulaC21H23ClFNO3
Molecular Weight391.87 g/mol
Exact Mass391.14
IUPAC NameN-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide
SMILESCOc1cc([C@H]2C[C@@](C)(NC(C)=O)C[C@@H](c3ccc(Cl)cc3)O2)ccc1F
InChIInChI=1S/C21H23ClFNO3/c1-13(25)24-21(2)11-19(14-4-7-16(22)8-5-14)27-20(12-21)15-6-9-17(23)18(10-15)26-3/h4-10,19-20H,11-12H2,1-3H3,(H,24,25)/t19-,20+,21-/m0/s1
InChIKeySKASTHATBDJIQK-HBMCJLEFSA-N
XLogP4.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide?
The IUPAC name of N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide (CID 110155069) is N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide?
The canonical SMILES for N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide is COc1cc([C@H]2C[C@@](C)(NC(C)=O)C[C@@H](c3ccc(Cl)cc3)O2)ccc1F.
What is the InChIKey of N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide?
The InChIKey is SKASTHATBDJIQK-HBMCJLEFSA-N. The full InChI is InChI=1S/C21H23ClFNO3/c1-13(25)24-21(2)11-19(14-4-7-16(22)8-5-14)27-20(12-21)15-6-9-17(23)18(10-15)26-3/h4-10,19-20H,11-12H2,1-3H3,(H,24,25)/t19-,20+,21-/m0/s1.
What are the key properties of N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide?
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide has a molecular weight of 391.87 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]acetamide is sourced from PubChem (CID 110155069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).