(3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

C16H20F3N5O — CID 89330877

IUPAC(3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES[H]/N=C(\C)N1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C/C1=N\[H]
InChIInChI=1S/C16H20F3N5O/c1-9(20)24-3-2-23(8-15(24)22)16(25)6-11(21)4-10-5-13(18)14(19)7-12(10)17/h5,7,11,20,22H,2-4,6,8,21H2,1H3/b20-9+,22-15+/t11-/m1/s1
InChIKeyKCRQWXYNXWUCFM-GMWOWRFYSA-N
MW355.36 g/mol
LogP1.48
Rot. Bonds4

About (3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 89330877) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is (3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID89330877
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name(3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES[H]/N=C(\C)N1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C/C1=N\[H]
InChIInChI=1S/C16H20F3N5O/c1-9(20)24-3-2-23(8-15(24)22)16(25)6-11(21)4-10-5-13(18)14(19)7-12(10)17/h5,7,11,20,22H,2-4,6,8,21H2,1H3/b20-9+,22-15+/t11-/m1/s1
InChIKeyKCRQWXYNXWUCFM-GMWOWRFYSA-N
XLogP1.48
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (CID 89330877) is (3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is [H]/N=C(\C)N1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C/C1=N\[H].
What is the InChIKey of (3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is KCRQWXYNXWUCFM-GMWOWRFYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-9(20)24-3-2-23(8-15(24)22)16(25)6-11(21)4-10-5-13(18)14(19)7-12(10)17/h5,7,11,20,22H,2-4,6,8,21H2,1H3/b20-9+,22-15+/t11-/m1/s1.
What are the key properties of (3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 355.36 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-(4-ethanimidoyl-3-iminopiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 89330877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).