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

C23H27ClFNO3 — CID 110155100

IUPACN-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide
SMILESCOc1cc([C@H]2C[C@@](C)(NC(=O)C(C)C)C[C@@H](c3ccc(Cl)cc3)O2)ccc1F
InChIInChI=1S/C23H27ClFNO3/c1-14(2)22(27)26-23(3)12-20(15-5-8-17(24)9-6-15)29-21(13-23)16-7-10-18(25)19(11-16)28-4/h5-11,14,20-21H,12-13H2,1-4H3,(H,26,27)/t20-,21+,23-/m0/s1
InChIKeyDJRBWFXZPLAAFF-XJUOHMSHSA-N
MW419.92 g/mol
LogP5.61
Rot. Bonds5

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

N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide (PubChem CID 110155100) has the molecular formula C23H27ClFNO3 and a molecular weight of 419.92 g/mol. Its IUPAC name is N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide
PubChem CID110155100
Molecular FormulaC23H27ClFNO3
Molecular Weight419.92 g/mol
Exact Mass419.17
IUPAC NameN-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide
SMILESCOc1cc([C@H]2C[C@@](C)(NC(=O)C(C)C)C[C@@H](c3ccc(Cl)cc3)O2)ccc1F
InChIInChI=1S/C23H27ClFNO3/c1-14(2)22(27)26-23(3)12-20(15-5-8-17(24)9-6-15)29-21(13-23)16-7-10-18(25)19(11-16)28-4/h5-11,14,20-21H,12-13H2,1-4H3,(H,26,27)/t20-,21+,23-/m0/s1
InChIKeyDJRBWFXZPLAAFF-XJUOHMSHSA-N
XLogP5.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.92
LogP ≤ 55.61
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]-2-methylpropanamide?
The IUPAC name of N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide (CID 110155100) is N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide is COc1cc([C@H]2C[C@@](C)(NC(=O)C(C)C)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]-2-methylpropanamide?
The InChIKey is DJRBWFXZPLAAFF-XJUOHMSHSA-N. The full InChI is InChI=1S/C23H27ClFNO3/c1-14(2)22(27)26-23(3)12-20(15-5-8-17(24)9-6-15)29-21(13-23)16-7-10-18(25)19(11-16)28-4/h5-11,14,20-21H,12-13H2,1-4H3,(H,26,27)/t20-,21+,23-/m0/s1.
What are the key properties of N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]-2-methylpropanamide has a molecular weight of 419.92 g/mol, XLogP of 5.61, 5 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]-2-methylpropanamide is sourced from PubChem (CID 110155100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).