3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide

C22H24BrClFN3O2 — CID 508823

IUPAC3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide
SMILESO=C(CNC(=O)c1ccc(F)c(Br)c1)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24BrClFN3O2/c23-19-11-17(3-6-20(19)25)22(30)27-13-21(29)26-12-15-7-9-28(10-8-15)14-16-1-4-18(24)5-2-16/h1-6,11,15H,7-10,12-14H2,(H,26,29)(H,27,30)
InChIKeyISARKGLHPPHLNY-UHFFFAOYSA-N
MW496.81 g/mol
LogP4.00
Rot. Bonds7

About 3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide

3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide (PubChem CID 508823) has the molecular formula C22H24BrClFN3O2 and a molecular weight of 496.81 g/mol. Its IUPAC name is 3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide
PubChem CID508823
Molecular FormulaC22H24BrClFN3O2
Molecular Weight496.81 g/mol
Exact Mass495.07
IUPAC Name3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide
SMILESO=C(CNC(=O)c1ccc(F)c(Br)c1)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24BrClFN3O2/c23-19-11-17(3-6-20(19)25)22(30)27-13-21(29)26-12-15-7-9-28(10-8-15)14-16-1-4-18(24)5-2-16/h1-6,11,15H,7-10,12-14H2,(H,26,29)(H,27,30)
InChIKeyISARKGLHPPHLNY-UHFFFAOYSA-N
XLogP4.00
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.81
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-chlorobenzamide hydrochloride
CID 14783875
N-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-fluorobenzamide
CID 2474665
N-({[1-(4-Chloro-benzyl)-piperidin-4-ylmethyl]-carbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 508750
(R)-N-(1-(4-(4-Chlorophenyl)piperidin-1-yl)-3-methyl-1-oxobutan-2-yl)benzamide
CID 24758044
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24758046
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide
CID 24758174
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-difluorobenzamide
CID 24758297
(R)-N-(2-(4-(4-Chlorophenyl)piperidin-1-yl)-1-cyclohexyl-2-oxoethyl)benzamide
CID 24758630
N-(2-((4-chlorophenyl)(phenyl)methylamino)-2-oxoethyl)-4-fluorobenzamide
CID 24899993
N-(1-(4-(4-Chlorophenyl)piperidin-1-yl)-4-methyl-1-oxopentan-2-yl)benzamide
CID 57888652
N-(1-(4-(4-Chlorophenyl)piperidin-1-yl)-3-methyl-1-oxobutan-2-yl)benzamide
CID 57888953
N-((2R,3R)-1-(4-(4-Chlorophenyl)piperidin-1-yl)-3-methyl-1-oxopentan-2-yl)benzamide
CID 57889478

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide?
The IUPAC name of 3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide (CID 508823) is 3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide is O=C(CNC(=O)c1ccc(F)c(Br)c1)NCC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide?
The InChIKey is ISARKGLHPPHLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClFN3O2/c23-19-11-17(3-6-20(19)25)22(30)27-13-21(29)26-12-15-7-9-28(10-8-15)14-16-1-4-18(24)5-2-16/h1-6,11,15H,7-10,12-14H2,(H,26,29)(H,27,30).
What are the key properties of 3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide?
3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide has a molecular weight of 496.81 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4-fluorobenzamide is sourced from PubChem (CID 508823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).