3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride

C27H28Cl2FN3O2 — CID 174467806

IUPAC3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride
SMILESCl.NCc1cccc(CC(C(=O)Nc2ccc(N3CCCCC3=O)c(Cl)c2)c2ccccc2F)c1
InChIInChI=1S/C27H27ClFN3O2.ClH/c28-23-16-20(11-12-25(23)32-13-4-3-10-26(32)33)31-27(34)22(21-8-1-2-9-24(21)29)15-18-6-5-7-19(14-18)17-30;/h1-2,5-9,11-12,14,16,22H,3-4,10,13,15,17,30H2,(H,31,34);1H
InChIKeyOEFOJAPQGNMNCG-UHFFFAOYSA-N
MW516.44 g/mol
LogP5.84
Rot. Bonds7

About 3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride

3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride (PubChem CID 174467806) has the molecular formula C27H28Cl2FN3O2 and a molecular weight of 516.44 g/mol. Its IUPAC name is 3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride
PubChem CID174467806
Molecular FormulaC27H28Cl2FN3O2
Molecular Weight516.44 g/mol
Exact Mass515.15
IUPAC Name3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride
SMILESCl.NCc1cccc(CC(C(=O)Nc2ccc(N3CCCCC3=O)c(Cl)c2)c2ccccc2F)c1
InChIInChI=1S/C27H27ClFN3O2.ClH/c28-23-16-20(11-12-25(23)32-13-4-3-10-26(32)33)31-27(34)22(21-8-1-2-9-24(21)29)15-18-6-5-7-19(14-18)17-30;/h1-2,5-9,11-12,14,16,22H,3-4,10,13,15,17,30H2,(H,31,34);1H
InChIKeyOEFOJAPQGNMNCG-UHFFFAOYSA-N
XLogP5.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride with MolForge

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Related Compounds

2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide
CID 69337278
2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 67268862
2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide
CID 10310922
2-[3-(aminomethyl)anilino]-N-[4-ethyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 69337781
2-[3-(aminomethyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337127
(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 124637563
N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-[(3-chlorophenyl)sulfonylamino]propanamide
CID 42890350
3-[[1-(2-fluorophenyl)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl]amino]benzamide
CID 69337383
(2S)-2-[3-chloro-4-(2-oxopyrrolidin-1-yl)anilino]-N-(2-ethoxyphenyl)propanamide
CID 32508323
2,6-difluoro-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687375
2-amino-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methoxypropanamide
CID 120989674
N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2,5-dichlorophenoxy)acetamide
CID 24600272

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride?
The IUPAC name of 3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride (CID 174467806) is 3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride.
What is the SMILES notation for 3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride?
The canonical SMILES for 3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride is Cl.NCc1cccc(CC(C(=O)Nc2ccc(N3CCCCC3=O)c(Cl)c2)c2ccccc2F)c1.
What is the InChIKey of 3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride?
The InChIKey is OEFOJAPQGNMNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O2.ClH/c28-23-16-20(11-12-25(23)32-13-4-3-10-26(32)33)31-27(34)22(21-8-1-2-9-24(21)29)15-18-6-5-7-19(14-18)17-30;/h1-2,5-9,11-12,14,16,22H,3-4,10,13,15,17,30H2,(H,31,34);1H.
What are the key properties of 3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride?
3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride has a molecular weight of 516.44 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride is sourced from PubChem (CID 174467806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).