2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide

C26H26F2N4O2 — CID 69337278

IUPAC2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide
SMILESNCc1cccc(NC(C(=O)Nc2ccc(N3CCCCC3=O)c(F)c2)c2cccc(F)c2)c1
InChIInChI=1S/C26H26F2N4O2/c27-19-7-4-6-18(14-19)25(30-20-8-3-5-17(13-20)16-29)26(34)31-21-10-11-23(22(28)15-21)32-12-2-1-9-24(32)33/h3-8,10-11,13-15,25,30H,1-2,9,12,16,29H2,(H,31,34)
InChIKeyHKDURAAEUZHWKB-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.73
Rot. Bonds7

About 2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide

2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide (PubChem CID 69337278) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide
PubChem CID69337278
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Name2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide
SMILESNCc1cccc(NC(C(=O)Nc2ccc(N3CCCCC3=O)c(F)c2)c2cccc(F)c2)c1
InChIInChI=1S/C26H26F2N4O2/c27-19-7-4-6-18(14-19)25(30-20-8-3-5-17(13-20)16-29)26(34)31-21-10-11-23(22(28)15-21)32-12-2-1-9-24(32)33/h3-8,10-11,13-15,25,30H,1-2,9,12,16,29H2,(H,31,34)
InChIKeyHKDURAAEUZHWKB-UHFFFAOYSA-N
XLogP4.73
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(aminomethyl)anilino]-N-[4-ethyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 69337781
2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide
CID 10310922
(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 124637563
3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride
CID 174467806
2-amino-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methoxypropanamide
CID 120989674
2-[3-(aminomethyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337127
2-[3-(aminomethyl)anilino]-N-methyl-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337429
2-cyclopentyloxy-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 86939779
3-[[1-(2-fluorophenyl)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl]amino]benzamide
CID 69337383
(Z)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-fluorophenyl)but-2-enamide
CID 86939695
2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide
CID 86940023
N-(3-fluorophenyl)-N'-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 30680044

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide (CID 69337278) is 2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide is NCc1cccc(NC(C(=O)Nc2ccc(N3CCCCC3=O)c(F)c2)c2cccc(F)c2)c1.
What is the InChIKey of 2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is HKDURAAEUZHWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c27-19-7-4-6-18(14-19)25(30-20-8-3-5-17(13-20)16-29)26(34)31-21-10-11-23(22(28)15-21)32-12-2-1-9-24(32)33/h3-8,10-11,13-15,25,30H,1-2,9,12,16,29H2,(H,31,34).
What are the key properties of 2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide?
2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 464.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 69337278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).