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

C27H32FN5O3 — CID 91105417

IUPAC2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide
SMILESCCCC1C(=O)N(C(C(N)=O)C(C)c2ccc(C#N)cc2)CCN1C(=O)C(N)Cc1ccc(F)cc1
InChIInChI=1S/C27H32FN5O3/c1-3-4-23-27(36)33(24(25(31)34)17(2)20-9-5-19(16-29)6-10-20)14-13-32(23)26(35)22(30)15-18-7-11-21(28)12-8-18/h5-12,17,22-24H,3-4,13-15,30H2,1-2H3,(H2,31,34)
InChIKeyLHFPWSIDMGUENT-UHFFFAOYSA-N
MW493.58 g/mol
LogP2.06
Rot. Bonds9

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

2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide (PubChem CID 91105417) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide.

Molecular Properties

Compound Name2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide
PubChem CID91105417
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC Name2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide
SMILESCCCC1C(=O)N(C(C(N)=O)C(C)c2ccc(C#N)cc2)CCN1C(=O)C(N)Cc1ccc(F)cc1
InChIInChI=1S/C27H32FN5O3/c1-3-4-23-27(36)33(24(25(31)34)17(2)20-9-5-19(16-29)6-10-20)14-13-32(23)26(35)22(30)15-18-7-11-21(28)12-8-18/h5-12,17,22-24H,3-4,13-15,30H2,1-2H3,(H2,31,34)
InChIKeyLHFPWSIDMGUENT-UHFFFAOYSA-N
XLogP2.06
TPSA133.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
CID 11756364
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide
CID 90986146
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(4-chlorophenyl)butanamide
CID 91378804
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide
CID 91142455
2-[(3S)-4-[2-amino-3-(4-chlorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-(2-fluoroethyl)-3-naphthalen-2-ylpropanamide
CID 87900788
acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904143
4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)piperazin-2-one
CID 141087641
4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride
CID 19703184
(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
CID 58737071
(2S)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile
CID 70014813
bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate
CID 70477417
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide?
The IUPAC name of 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide (CID 91105417) is 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide.
What is the SMILES notation for 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide?
The canonical SMILES for 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide is CCCC1C(=O)N(C(C(N)=O)C(C)c2ccc(C#N)cc2)CCN1C(=O)C(N)Cc1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide?
The InChIKey is LHFPWSIDMGUENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-3-4-23-27(36)33(24(25(31)34)17(2)20-9-5-19(16-29)6-10-20)14-13-32(23)26(35)22(30)15-18-7-11-21(28)12-8-18/h5-12,17,22-24H,3-4,13-15,30H2,1-2H3,(H2,31,34).
What are the key properties of 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide?
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide has a molecular weight of 493.58 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide is sourced from PubChem (CID 91105417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).