N-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide

C26H27BrF2N2O2 — CID 90747333

IUPACN-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1occ(C2CNC(C)CC2c2ccc(F)c(F)c2)c1Br
InChIInChI=1S/C26H27BrF2N2O2/c1-15-11-20(18-7-8-23(28)24(29)12-18)21(13-31-15)22-14-33-26(25(22)27)19-6-4-3-5-17(19)9-10-30-16(2)32/h3-8,12,14-15,20-21,31H,9-11,13H2,1-2H3,(H,30,32)
InChIKeyIDLSMLPGVWAJNF-UHFFFAOYSA-N
MW517.41 g/mol
LogP5.92
Rot. Bonds6

About N-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide

N-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide (PubChem CID 90747333) has the molecular formula C26H27BrF2N2O2 and a molecular weight of 517.41 g/mol. Its IUPAC name is N-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide
PubChem CID90747333
Molecular FormulaC26H27BrF2N2O2
Molecular Weight517.41 g/mol
Exact Mass516.12
IUPAC NameN-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccccc1-c1occ(C2CNC(C)CC2c2ccc(F)c(F)c2)c1Br
InChIInChI=1S/C26H27BrF2N2O2/c1-15-11-20(18-7-8-23(28)24(29)12-18)21(13-31-15)22-14-33-26(25(22)27)19-6-4-3-5-17(19)9-10-30-16(2)32/h3-8,12,14-15,20-21,31H,9-11,13H2,1-2H3,(H,30,32)
InChIKeyIDLSMLPGVWAJNF-UHFFFAOYSA-N
XLogP5.92
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[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-3-[(3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide;hydrochloride
CID 173012186
2-(3,4-difluorophenyl)-N-[2-(methylamino)ethyl]cyclopropane-1-carboxamide
CID 119503198
2-(3,4-difluorophenyl)-N-[3-(methylamino)propyl]cyclopropane-1-carboxamide
CID 119433012
2-(3,4-difluorophenyl)-N-(2-methylpiperidin-4-yl)cyclopropane-1-carboxamide;hydrochloride
CID 120600418
N-[2-[2-(2-fluorophenyl)ethylamino]ethyl]acetamide
CID 103604204
N-[2-(2-bromo-5-fluorophenyl)ethyl]acetamide
CID 66717796
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-[4-[(3R,3'S)-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-yl]-3-methylphenyl]phenyl]ethyl]acetamide
CID 52934690
2-(3,4-difluorophenyl)-N-[2-(methylamino)propyl]cyclopropane-1-carboxamide
CID 120831797

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide (CID 90747333) is N-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide is CC(=O)NCCc1ccccc1-c1occ(C2CNC(C)CC2c2ccc(F)c(F)c2)c1Br.
What is the InChIKey of N-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide?
The InChIKey is IDLSMLPGVWAJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrF2N2O2/c1-15-11-20(18-7-8-23(28)24(29)12-18)21(13-31-15)22-14-33-26(25(22)27)19-6-4-3-5-17(19)9-10-30-16(2)32/h3-8,12,14-15,20-21,31H,9-11,13H2,1-2H3,(H,30,32).
What are the key properties of N-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide?
N-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide has a molecular weight of 517.41 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-bromo-4-[4-(3,4-difluorophenyl)-6-methylpiperidin-3-yl]furan-2-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 90747333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).