N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide

C22H24Cl2FNO3 — CID 110155166

IUPACN-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2ccc(Cl)cc2F)C1
InChIInChI=1S/C22H24Cl2FNO3/c1-22(26-21(27)8-9-28-2)12-19(14-4-3-5-15(23)10-14)29-20(13-22)17-7-6-16(24)11-18(17)25/h3-7,10-11,19-20H,8-9,12-13H2,1-2H3,(H,26,27)/t19-,20+,22-/m0/s1
InChIKeyJPXONSYRKGOEPI-VWPQPMDRSA-N
MW440.34 g/mol
LogP5.64
Rot. Bonds6

About N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide

N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide (PubChem CID 110155166) has the molecular formula C22H24Cl2FNO3 and a molecular weight of 440.34 g/mol. Its IUPAC name is N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
PubChem CID110155166
Molecular FormulaC22H24Cl2FNO3
Molecular Weight440.34 g/mol
Exact Mass439.11
IUPAC NameN-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2ccc(Cl)cc2F)C1
InChIInChI=1S/C22H24Cl2FNO3/c1-22(26-21(27)8-9-28-2)12-19(14-4-3-5-15(23)10-14)29-20(13-22)17-7-6-16(24)11-18(17)25/h3-7,10-11,19-20H,8-9,12-13H2,1-2H3,(H,26,27)/t19-,20+,22-/m0/s1
InChIKeyJPXONSYRKGOEPI-VWPQPMDRSA-N
XLogP5.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,4S,6R)-2-(3-chlorophenyl)-6-(2,4-difluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155160
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155129
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155056
N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155228
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]acetamide
CID 110155138
N-[(2R,4S,6S)-2-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155055
N-[(2R,4R,6S)-2-(3-chloro-2-hydroxyphenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155217
N-[(2S,4S,6R)-2-(3-chlorophenyl)-6-(2,4-difluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
CID 110155150
N-[(2S,6R)-2,6-bis(3-chlorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155144
N-[(2R,4S,6S)-2-(3-chlorophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-phenylacetamide
CID 129453811
2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid
CID 155988368
2-(4-chlorophenyl)-N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyloxan-4-yl]acetamide
CID 129459192

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The IUPAC name of N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide (CID 110155166) is N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide is COCCC(=O)N[C@@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2ccc(Cl)cc2F)C1.
What is the InChIKey of N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The InChIKey is JPXONSYRKGOEPI-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H24Cl2FNO3/c1-22(26-21(27)8-9-28-2)12-19(14-4-3-5-15(23)10-14)29-20(13-22)17-7-6-16(24)11-18(17)25/h3-7,10-11,19-20H,8-9,12-13H2,1-2H3,(H,26,27)/t19-,20+,22-/m0/s1.
What are the key properties of N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide has a molecular weight of 440.34 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110155166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).