(3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

C21H23ClF3N3O2 — CID 23628283

IUPAC(3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H22F3N3O2.ClH/c22-17-13-19(24)18(23)11-15(17)10-16(25)12-20(28)26-8-4-5-9-27(26)21(29)14-6-2-1-3-7-14;/h1-3,6-7,11,13,16H,4-5,8-10,12,25H2;1H/t16-;/m1./s1
InChIKeyLTALNRXMONGPGY-PKLMIRHRSA-N
MW441.88 g/mol
LogP3.47
Rot. Bonds5

About (3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

(3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 23628283) has the molecular formula C21H23ClF3N3O2 and a molecular weight of 441.88 g/mol. Its IUPAC name is (3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
PubChem CID23628283
Molecular FormulaC21H23ClF3N3O2
Molecular Weight441.88 g/mol
Exact Mass441.14
IUPAC Name(3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H22F3N3O2.ClH/c22-17-13-19(24)18(23)11-15(17)10-16(25)12-20(28)26-8-4-5-9-27(26)21(29)14-6-2-1-3-7-14;/h1-3,6-7,11,13,16H,4-5,8-10,12,25H2;1H/t16-;/m1./s1
InChIKeyLTALNRXMONGPGY-PKLMIRHRSA-N
XLogP3.47
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of (3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 23628283) is (3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is Cl.N[C@@H](CC(=O)N1CCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The InChIKey is LTALNRXMONGPGY-PKLMIRHRSA-N. The full InChI is InChI=1S/C21H22F3N3O2.ClH/c22-17-13-19(24)18(23)11-15(17)10-16(25)12-20(28)26-8-4-5-9-27(26)21(29)14-6-2-1-3-7-14;/h1-3,6-7,11,13,16H,4-5,8-10,12,25H2;1H/t16-;/m1./s1.
What are the key properties of (3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
(3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 441.88 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-(2-benzoyldiazinan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 23628283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).