4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide

C23H22ClFN4O2 — CID 67537116

IUPAC4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
SMILESCN(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C23H22ClFN4O2/c1-29(22(30)12-17-6-7-18(25)13-20(17)24)14-21(26)15-2-4-16(5-3-15)23(31)28-19-8-10-27-11-9-19/h2-11,13,21H,12,14,26H2,1H3,(H,27,28,31)
InChIKeyYBUGLTJUFNGFQC-UHFFFAOYSA-N
MW440.91 g/mol
LogP3.83
Rot. Bonds7

About 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide

4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide (PubChem CID 67537116) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
PubChem CID67537116
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC Name4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
SMILESCN(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C23H22ClFN4O2/c1-29(22(30)12-17-6-7-18(25)13-20(17)24)14-21(26)15-2-4-16(5-3-15)23(31)28-19-8-10-27-11-9-19/h2-11,13,21H,12,14,26H2,1H3,(H,27,28,31)
InChIKeyYBUGLTJUFNGFQC-UHFFFAOYSA-N
XLogP3.83
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-amino-2-[[2-(2,4-dimethoxyphenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
CID 15983405
4-[1-amino-2-[methyl-[2-(4-methylphenyl)acetyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67536439
4-[1-amino-2-[methyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67537423
4-[1-amino-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67535651
4-[1-amino-2-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
CID 67537213
4-[1-amino-2-[[1-(4-fluorophenyl)cyclohexanecarbonyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide
CID 67535749
4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopentanecarbonyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67538190
4-[(1S)-1-amino-3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 67536089
4-[1-amino-2-[[2-(2,4-difluorophenyl)-2-methylpropanoyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67536787
4-(1,3-diamino-3-oxopropyl)-N-pyridin-4-ylbenzamide
CID 67536779
4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 68668401
4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 87436838

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide (CID 67537116) is 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide is CN(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)C(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide?
The InChIKey is YBUGLTJUFNGFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-29(22(30)12-17-6-7-18(25)13-20(17)24)14-21(26)15-2-4-16(5-3-15)23(31)28-19-8-10-27-11-9-19/h2-11,13,21H,12,14,26H2,1H3,(H,27,28,31).
What are the key properties of 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide?
4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide has a molecular weight of 440.91 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)acetyl]-methylamino]ethyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 67537116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).