N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride

C25H28BrClFN3O3 — CID 173012186

IUPACN-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride
SMILESCC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(C)c(F)c2)c1Br.Cl
InChIInChI=1S/C25H27BrFN3O3.ClH/c1-15-7-8-18(13-21(15)27)25(32)10-12-28-14-20(25)23-22(26)24(33-30-23)19-6-4-3-5-17(19)9-11-29-16(2)31;/h3-8,13,20,28,32H,9-12,14H2,1-2H3,(H,29,31);1H/t20-,25+;/m1./s1
InChIKeyMMKBRRZRLZQGTG-NLEDUAFPSA-N
MW552.87 g/mol
LogP4.62
Rot. Bonds6

About N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride

N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride (PubChem CID 173012186) has the molecular formula C25H28BrClFN3O3 and a molecular weight of 552.87 g/mol. Its IUPAC name is N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride
PubChem CID173012186
Molecular FormulaC25H28BrClFN3O3
Molecular Weight552.87 g/mol
Exact Mass551.10
IUPAC NameN-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride
SMILESCC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(C)c(F)c2)c1Br.Cl
InChIInChI=1S/C25H27BrFN3O3.ClH/c1-15-7-8-18(13-21(15)27)25(32)10-12-28-14-20(25)23-22(26)24(33-30-23)19-6-4-3-5-17(19)9-11-29-16(2)31;/h3-8,13,20,28,32H,9-12,14H2,1-2H3,(H,29,31);1H/t20-,25+;/m1./s1
InChIKeyMMKBRRZRLZQGTG-NLEDUAFPSA-N
XLogP4.62
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.87
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride with MolForge

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Related Compounds

3-[4-bromo-5-[2-(4-hydroxy-4-methylpentyl)phenyl]-1,2-oxazol-3-yl]-4-(3-fluoro-4-methylphenyl)piperidin-4-ol
CID 91153728
N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 46932233
N-[2-[2-[4-acetyl-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 46932235
N-[2-[2-[3-[4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]-5-fluorophenyl]ethyl]acetamide
CID 91167678
N-[2-[2-[4-bromo-3-[(3R)-4-(3,4-difluorophenyl)-4-(triazol-1-ylmethoxy)piperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 123608492
N-[2-[2-[4-bromo-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide
CID 66724229
N-[2-[2-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 90860696
N-[2-[2-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide
CID 52934690
(3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 66724159
N-[2-[2-[4-(5,6-difluoro-1-hydroxyspiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl)-3-methylphenyl]phenyl]ethyl]acetamide
CID 123465404
N-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide
CID 90747333
(3R,4R)-3-[5-[2-(2-aminoethyl)phenyl]-4-chloro-1,2-oxazol-3-yl]-2-tert-butyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 66724035

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride?
The IUPAC name of N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride (CID 173012186) is N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride is CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(C)c(F)c2)c1Br.Cl.
What is the InChIKey of N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride?
The InChIKey is MMKBRRZRLZQGTG-NLEDUAFPSA-N. The full InChI is InChI=1S/C25H27BrFN3O3.ClH/c1-15-7-8-18(13-21(15)27)25(32)10-12-28-14-20(25)23-22(26)24(33-30-23)19-6-4-3-5-17(19)9-11-29-16(2)31;/h3-8,13,20,28,32H,9-12,14H2,1-2H3,(H,29,31);1H/t20-,25+;/m1./s1.
What are the key properties of N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride?
N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride has a molecular weight of 552.87 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride is sourced from PubChem (CID 173012186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).