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

C22H25ClFNO3 — CID 110155086

IUPACN-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]propanamide
SMILESCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(F)c(OC)c2)C1
InChIInChI=1S/C22H25ClFNO3/c1-4-21(26)25-22(2)12-19(14-5-8-16(23)9-6-14)28-20(13-22)15-7-10-17(24)18(11-15)27-3/h5-11,19-20H,4,12-13H2,1-3H3,(H,25,26)/t19-,20+,22-/m0/s1
InChIKeyHRWOSXGODYPWCQ-VWPQPMDRSA-N
MW405.90 g/mol
LogP5.37
Rot. Bonds5

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

N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]propanamide (PubChem CID 110155086) has the molecular formula C22H25ClFNO3 and a molecular weight of 405.90 g/mol. Its IUPAC name is N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]propanamide.

Molecular Properties

Compound NameN-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]propanamide
PubChem CID110155086
Molecular FormulaC22H25ClFNO3
Molecular Weight405.90 g/mol
Exact Mass405.15
IUPAC NameN-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]propanamide
SMILESCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(F)c(OC)c2)C1
InChIInChI=1S/C22H25ClFNO3/c1-4-21(26)25-22(2)12-19(14-5-8-16(23)9-6-14)28-20(13-22)15-7-10-17(24)18(11-15)27-3/h5-11,19-20H,4,12-13H2,1-3H3,(H,25,26)/t19-,20+,22-/m0/s1
InChIKeyHRWOSXGODYPWCQ-VWPQPMDRSA-N
XLogP5.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.90
LogP ≤ 55.37
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]propanamide?
The IUPAC name of N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]propanamide (CID 110155086) is N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]propanamide.
What is the SMILES notation for N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]propanamide?
The canonical SMILES for N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]propanamide is CCC(=O)N[C@@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(F)c(OC)c2)C1.
What is the InChIKey of N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]propanamide?
The InChIKey is HRWOSXGODYPWCQ-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H25ClFNO3/c1-4-21(26)25-22(2)12-19(14-5-8-16(23)9-6-14)28-20(13-22)15-7-10-17(24)18(11-15)27-3/h5-11,19-20H,4,12-13H2,1-3H3,(H,25,26)/t19-,20+,22-/m0/s1.
What are the key properties of N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]propanamide?
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(4-fluoro-3-methoxyphenyl)-4-methyloxan-4-yl]propanamide has a molecular weight of 405.90 g/mol, XLogP of 5.37, 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]propanamide is sourced from PubChem (CID 110155086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).