(3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one

C19H26F3N3O3 — CID 168720932

IUPAC(3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one
SMILESCC(C)(C)CO[C@@H]1C(=O)NCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H26F3N3O3/c1-19(2,3)10-28-18-17(27)24-4-5-25(18)16(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,18H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12?,18-/m1/s1
InChIKeyPXDUYWYZDYIPTI-VMHBGOFLSA-N
MW401.43 g/mol
LogP1.71
Rot. Bonds6

About (3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one

(3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one (PubChem CID 168720932) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is (3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one
PubChem CID168720932
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Name(3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one
SMILESCC(C)(C)CO[C@@H]1C(=O)NCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H26F3N3O3/c1-19(2,3)10-28-18-17(27)24-4-5-25(18)16(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,18H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12?,18-/m1/s1
InChIKeyPXDUYWYZDYIPTI-VMHBGOFLSA-N
XLogP1.71
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
CID 25056009
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethylpiperazin-2-one
CID 59322113
4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one;hydrochloride
CID 67427535
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;butanedioic acid
CID 25056528
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[[ethyl(methyl)amino]methyl]piperazin-2-one
CID 25056003
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(1,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 174627184
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride
CID 67428726
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 10454758
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine
CID 74766586
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 10004149
(3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 23647128
N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
CID 59651803

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one?
The IUPAC name of (3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one (CID 168720932) is (3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one.
What is the SMILES notation for (3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one?
The canonical SMILES for (3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one is CC(C)(C)CO[C@@H]1C(=O)NCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one?
The InChIKey is PXDUYWYZDYIPTI-VMHBGOFLSA-N. The full InChI is InChI=1S/C19H26F3N3O3/c1-19(2,3)10-28-18-17(27)24-4-5-25(18)16(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,18H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12?,18-/m1/s1.
What are the key properties of (3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one?
(3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one has a molecular weight of 401.43 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one is sourced from PubChem (CID 168720932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).