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

C24H29ClN2O3 — CID 110155103

IUPACN-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
SMILESCC(=O)Nc1ccc([C@H]2C[C@@](C)(NC(=O)C(C)C)C[C@@H](c3ccc(Cl)cc3)O2)cc1
InChIInChI=1S/C24H29ClN2O3/c1-15(2)23(29)27-24(4)13-21(17-5-9-19(25)10-6-17)30-22(14-24)18-7-11-20(12-8-18)26-16(3)28/h5-12,15,21-22H,13-14H2,1-4H3,(H,26,28)(H,27,29)/t21-,22+,24-/m0/s1
InChIKeyUNGJWANFARZDEX-ZDXQCDESSA-N
MW428.96 g/mol
LogP5.42
Rot. Bonds5

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

N-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide (PubChem CID 110155103) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is N-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
PubChem CID110155103
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC NameN-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
SMILESCC(=O)Nc1ccc([C@H]2C[C@@](C)(NC(=O)C(C)C)C[C@@H](c3ccc(Cl)cc3)O2)cc1
InChIInChI=1S/C24H29ClN2O3/c1-15(2)23(29)27-24(4)13-21(17-5-9-19(25)10-6-17)30-22(14-24)18-7-11-20(12-8-18)26-16(3)28/h5-12,15,21-22H,13-14H2,1-4H3,(H,26,28)(H,27,29)/t21-,22+,24-/m0/s1
InChIKeyUNGJWANFARZDEX-ZDXQCDESSA-N
XLogP5.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
CID 110155192
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(2,5-difluorophenyl)-4-methyloxan-4-yl]acetamide
CID 110155068
N-[(2S,4S,6R)-2-(3-chlorophenyl)-6-(2,4-difluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
CID 110155150
N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
CID 110142465
2-[2-[(2R,4R,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-propan-2-ylphenoxy]acetic acid
CID 110166441
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155085
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]acetamide
CID 110155138
2-(4-chlorophenyl)-N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyloxan-4-yl]acetamide
CID 129459192
2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-5-tert-butylphenoxy]acetic acid
CID 110166360
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155129
2-[2-[(2R,4S,6S)-4-acetamido-6-(4-chlorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid
CID 110077628
N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
CID 110155212

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide (CID 110155103) is N-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide is CC(=O)Nc1ccc([C@H]2C[C@@](C)(NC(=O)C(C)C)C[C@@H](c3ccc(Cl)cc3)O2)cc1.
What is the InChIKey of N-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
The InChIKey is UNGJWANFARZDEX-ZDXQCDESSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-15(2)23(29)27-24(4)13-21(17-5-9-19(25)10-6-17)30-22(14-24)18-7-11-20(12-8-18)26-16(3)28/h5-12,15,21-22H,13-14H2,1-4H3,(H,26,28)(H,27,29)/t21-,22+,24-/m0/s1.
What are the key properties of N-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide?
N-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide has a molecular weight of 428.96 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110155103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).