N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide

C24H23BrF3N3O2 — CID 46932233

IUPACN-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(F)c2ccc(F)c(F)c2)c1Br
InChIInChI=1S/C24H23BrF3N3O2/c1-14(32)30-10-8-15-4-2-3-5-17(15)23-21(25)22(31-33-23)18-13-29-11-9-24(18,28)16-6-7-19(26)20(27)12-16/h2-7,12,18,29H,8-11,13H2,1H3,(H,30,32)/t18-,24+/m1/s1
InChIKeyANZYBCYURCCDTR-KOSHJBKYSA-N
MW522.37 g/mol
LogP5.00
Rot. Bonds6

About N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide

N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide (PubChem CID 46932233) has the molecular formula C24H23BrF3N3O2 and a molecular weight of 522.37 g/mol. Its IUPAC name is N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
PubChem CID46932233
Molecular FormulaC24H23BrF3N3O2
Molecular Weight522.37 g/mol
Exact Mass521.09
IUPAC NameN-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(F)c2ccc(F)c(F)c2)c1Br
InChIInChI=1S/C24H23BrF3N3O2/c1-14(32)30-10-8-15-4-2-3-5-17(15)23-21(25)22(31-33-23)18-13-29-11-9-24(18,28)16-6-7-19(26)20(27)12-16/h2-7,12,18,29H,8-11,13H2,1H3,(H,30,32)/t18-,24+/m1/s1
InChIKeyANZYBCYURCCDTR-KOSHJBKYSA-N
XLogP5.00
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.37
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-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-5-[(3R,4R)-4-(3,4-difluorophenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-3-yl]-6-fluorophenyl]ethyl]acetamide
CID 66724229
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-[3-[4-(4-ethenyl-3-methylphenyl)-4-nitrosopiperidin-3-yl]-4-methyl-1,2-oxazol-5-yl]phenyl]ethyl]acetamide
CID 90860696
(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
tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-(1-hydroxyethyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 140575405
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
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide?
The IUPAC name of 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) is N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide is CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(F)c2ccc(F)c(F)c2)c1Br.
What is the InChIKey of N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide?
The InChIKey is ANZYBCYURCCDTR-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H23BrF3N3O2/c1-14(32)30-10-8-15-4-2-3-5-17(15)23-21(25)22(31-33-23)18-13-29-11-9-24(18,28)16-6-7-19(26)20(27)12-16/h2-7,12,18,29H,8-11,13H2,1H3,(H,30,32)/t18-,24+/m1/s1.
What are the key properties of N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide?
N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide has a molecular weight of 522.37 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-fluoropiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 46932233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).