4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one

C18H25F3N4O2 — CID 67354875

IUPAC4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one
SMILESCCCNCC1C(=O)NCCN1C(=O)CC(N)Cc1ccc(F)c(F)c1F
InChIInChI=1S/C18H25F3N4O2/c1-2-5-23-10-14-18(27)24-6-7-25(14)15(26)9-12(22)8-11-3-4-13(19)17(21)16(11)20/h3-4,12,14,23H,2,5-10,22H2,1H3,(H,24,27)
InChIKeyNOMOICKOTOTEQA-UHFFFAOYSA-N
MW386.42 g/mol
LogP0.69
Rot. Bonds8

About 4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one

4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one (PubChem CID 67354875) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one
PubChem CID67354875
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one
SMILESCCCNCC1C(=O)NCCN1C(=O)CC(N)Cc1ccc(F)c(F)c1F
InChIInChI=1S/C18H25F3N4O2/c1-2-5-23-10-14-18(27)24-6-7-25(14)15(26)9-12(22)8-11-3-4-13(19)17(21)16(11)20/h3-4,12,14,23H,2,5-10,22H2,1H3,(H,24,27)
InChIKeyNOMOICKOTOTEQA-UHFFFAOYSA-N
XLogP0.69
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethylpiperazin-2-one
CID 59322113
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[[ethyl(methyl)amino]methyl]piperazin-2-one
CID 25056003
4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one;hydrochloride
CID 67427535
(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
CID 25056009
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 10004149
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride
CID 67428726
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;butanedioic acid
CID 25056528
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 10454758
(3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one
CID 168720932
(9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 125177834
ethyl 2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetate
CID 18524131
4-(4-amino-3-methylbutanoyl)-3-ethylpiperazin-2-one
CID 81080644

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one?
The IUPAC name of 4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one (CID 67354875) is 4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one.
What is the SMILES notation for 4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one?
The canonical SMILES for 4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one is CCCNCC1C(=O)NCCN1C(=O)CC(N)Cc1ccc(F)c(F)c1F.
What is the InChIKey of 4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one?
The InChIKey is NOMOICKOTOTEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-2-5-23-10-14-18(27)24-6-7-25(14)15(26)9-12(22)8-11-3-4-13(19)17(21)16(11)20/h3-4,12,14,23H,2,5-10,22H2,1H3,(H,24,27).
What are the key properties of 4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one?
4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one has a molecular weight of 386.42 g/mol, XLogP of 0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one is sourced from PubChem (CID 67354875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).