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

C22H25BrClNO3 — CID 110155228

IUPACN-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cccc(Br)c2)C1
InChIInChI=1S/C22H25BrClNO3/c1-22(25-21(26)9-10-27-2)13-19(15-5-3-7-17(23)11-15)28-20(14-22)16-6-4-8-18(24)12-16/h3-8,11-12,19-20H,9-10,13-14H2,1-2H3,(H,25,26)/t19-,20+,22+/m1/s1
InChIKeyXRHTYAICTDWYCO-URVUXULASA-N
MW466.80 g/mol
LogP5.61
Rot. Bonds6

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

N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide (PubChem CID 110155228) has the molecular formula C22H25BrClNO3 and a molecular weight of 466.80 g/mol. Its IUPAC name is N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
PubChem CID110155228
Molecular FormulaC22H25BrClNO3
Molecular Weight466.80 g/mol
Exact Mass465.07
IUPAC NameN-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@]1(C)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cccc(Br)c2)C1
InChIInChI=1S/C22H25BrClNO3/c1-22(25-21(26)9-10-27-2)13-19(15-5-3-7-17(23)11-15)28-20(14-22)16-6-4-8-18(24)12-16/h3-8,11-12,19-20H,9-10,13-14H2,1-2H3,(H,25,26)/t19-,20+,22+/m1/s1
InChIKeyXRHTYAICTDWYCO-URVUXULASA-N
XLogP5.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.80
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155166
N-[(2S,4S,6R)-2-(3-chlorophenyl)-6-(2,4-difluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155160
N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
CID 110155212
N-[(2S,6R)-2,6-bis(3-chlorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155144
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,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-[(2R,4S,6S)-2-(3-chlorophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-phenylacetamide
CID 129453811
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]acetamide
CID 110155138
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,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The IUPAC name of N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide (CID 110155228) is N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2R,4R,6S)-2-(3-bromophenyl)-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](c2cccc(Br)c2)C1.
What is the InChIKey of N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
The InChIKey is XRHTYAICTDWYCO-URVUXULASA-N. The full InChI is InChI=1S/C22H25BrClNO3/c1-22(25-21(26)9-10-27-2)13-19(15-5-3-7-17(23)11-15)28-20(14-22)16-6-4-8-18(24)12-16/h3-8,11-12,19-20H,9-10,13-14H2,1-2H3,(H,25,26)/t19-,20+,22+/m1/s1.
What are the key properties of N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide?
N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide has a molecular weight of 466.80 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110155228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).