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

C21H23BrClNO3 — CID 110155212

IUPACN-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
SMILESC[C@@]1(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(Br)c2)C1
InChIInChI=1S/C21H23BrClNO3/c1-21(24-20(26)9-10-25)12-18(14-5-7-17(23)8-6-14)27-19(13-21)15-3-2-4-16(22)11-15/h2-8,11,18-19,25H,9-10,12-13H2,1H3,(H,24,26)/t18-,19+,21+/m0/s1
InChIKeyOQRVWRHSCBEVHC-QKNQBKEWSA-N
MW452.78 g/mol
LogP4.95
Rot. Bonds5

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

N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide (PubChem CID 110155212) has the molecular formula C21H23BrClNO3 and a molecular weight of 452.78 g/mol. Its IUPAC name is N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
PubChem CID110155212
Molecular FormulaC21H23BrClNO3
Molecular Weight452.78 g/mol
Exact Mass451.05
IUPAC NameN-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide
SMILESC[C@@]1(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(Br)c2)C1
InChIInChI=1S/C21H23BrClNO3/c1-21(24-20(26)9-10-25)12-18(14-5-7-17(23)8-6-14)27-19(13-21)15-3-2-4-16(22)11-15/h2-8,11,18-19,25H,9-10,12-13H2,1H3,(H,24,26)/t18-,19+,21+/m0/s1
InChIKeyOQRVWRHSCBEVHC-QKNQBKEWSA-N
XLogP4.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.78
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155228
N-[(2R,4S,6S)-2-(3-chlorophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-phenylacetamide
CID 129453811
2-(4-chlorophenyl)-N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyloxan-4-yl]acetamide
CID 129459192
N-[(2S,6R)-2,6-bis(3-chlorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155144
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155085
2-[4-chloro-2-[(2R,4S,6S)-6-(3-chlorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid
CID 155988368
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-(4-chloro-2-fluorophenyl)-6-(3-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155166
N-[(2R,4S,6S)-2-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155055
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-(3-chlorophenyl)-4-methyloxan-4-yl]acetamide
CID 110155138
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(2,5-difluorophenyl)-4-methyloxan-4-yl]acetamide
CID 110155068

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?
The IUPAC name of N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide (CID 110155212) is N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide.
What is the SMILES notation for N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide is C[C@@]1(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(Br)c2)C1.
What is the InChIKey of N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?
The InChIKey is OQRVWRHSCBEVHC-QKNQBKEWSA-N. The full InChI is InChI=1S/C21H23BrClNO3/c1-21(24-20(26)9-10-25)12-18(14-5-7-17(23)8-6-14)27-19(13-21)15-3-2-4-16(22)11-15/h2-8,11,18-19,25H,9-10,12-13H2,1H3,(H,24,26)/t18-,19+,21+/m0/s1.
What are the key properties of N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide?
N-[(2R,4R,6S)-2-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide has a molecular weight of 452.78 g/mol, XLogP of 4.95, 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-(3-bromophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-hydroxypropanamide is sourced from PubChem (CID 110155212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).