2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide

C26H34F2N4O2 — CID 90986146

IUPAC2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide
SMILESCCCC1CN(C(C(N)=O)C(C)c2cccc(F)c2)CCN1C(=O)C(N)Cc1ccc(F)cc1
InChIInChI=1S/C26H34F2N4O2/c1-3-5-22-16-31(24(25(30)33)17(2)19-6-4-7-21(28)15-19)12-13-32(22)26(34)23(29)14-18-8-10-20(27)11-9-18/h4,6-11,15,17,22-24H,3,5,12-14,16,29H2,1-2H3,(H2,30,33)
InChIKeyXEVTYWDVHRLXMP-UHFFFAOYSA-N
MW472.58 g/mol
LogP2.81
Rot. Bonds9

About 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide

2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide (PubChem CID 90986146) has the molecular formula C26H34F2N4O2 and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide.

Molecular Properties

Compound Name2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide
PubChem CID90986146
Molecular FormulaC26H34F2N4O2
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide
SMILESCCCC1CN(C(C(N)=O)C(C)c2cccc(F)c2)CCN1C(=O)C(N)Cc1ccc(F)cc1
InChIInChI=1S/C26H34F2N4O2/c1-3-5-22-16-31(24(25(30)33)17(2)19-6-4-7-21(28)15-19)12-13-32(22)26(34)23(29)14-18-8-10-20(27)11-9-18/h4,6-11,15,17,22-24H,3,5,12-14,16,29H2,1-2H3,(H2,30,33)
InChIKeyXEVTYWDVHRLXMP-UHFFFAOYSA-N
XLogP2.81
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide
CID 91142455
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(4-chlorophenyl)butanamide
CID 91378804
N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide
CID 87900648
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide
CID 91105417
[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate
CID 130304203
(2S)-2-amino-3-phenyl-1-(2-propylpiperidin-1-yl)propan-1-one
CID 83053177
3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-propylpiperazin-1-yl]-N-methylpropanamide
CID 87900719
N-[3-(4-fluorophenyl)-1-[4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 91256276
(2S,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylic acid
CID 155074663
2-amino-N-[1-[4-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methylpropanamide;2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-methylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide;1-amino-N-[3-(4-fluorophenyl)-1-[2-(methoxymethyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide;2-[4-(2-amino-3-naphthalen-2-ylpropanoyl)-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)-N-methylpropanamide
CID 165105116
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)propan-1-one
CID 119631261
2-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119877503

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide?
The IUPAC name of 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide (CID 90986146) is 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide.
What is the SMILES notation for 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide?
The canonical SMILES for 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide is CCCC1CN(C(C(N)=O)C(C)c2cccc(F)c2)CCN1C(=O)C(N)Cc1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide?
The InChIKey is XEVTYWDVHRLXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N4O2/c1-3-5-22-16-31(24(25(30)33)17(2)19-6-4-7-21(28)15-19)12-13-32(22)26(34)23(29)14-18-8-10-20(27)11-9-18/h4,6-11,15,17,22-24H,3,5,12-14,16,29H2,1-2H3,(H2,30,33).
What are the key properties of 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide?
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide has a molecular weight of 472.58 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide is sourced from PubChem (CID 90986146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).