[(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium

C22H28F3N3O2+2 — CID 44629476

IUPAC[(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium
SMILES[NH3+][C@@H](CC(=O)N1CCCCC[NH+]1[C@@H](O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H26F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17,22,30H,2,5-6,9-11,13,26H2/p+2/t17-,22+/m1/s1
InChIKeyPYIBISLIAXBJQU-VGSWGCGISA-P
MW423.48 g/mol
LogP1.15
Rot. Bonds6

About [(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium

[(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium (PubChem CID 44629476) has the molecular formula C22H28F3N3O2+2 and a molecular weight of 423.48 g/mol. Its IUPAC name is [(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium
PubChem CID44629476
Molecular FormulaC22H28F3N3O2+2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Name[(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium
SMILES[NH3+][C@@H](CC(=O)N1CCCCC[NH+]1[C@@H](O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H26F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17,22,30H,2,5-6,9-11,13,26H2/p+2/t17-,22+/m1/s1
InChIKeyPYIBISLIAXBJQU-VGSWGCGISA-P
XLogP1.15
TPSA72.62 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 [(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium?
The IUPAC name of [(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium (CID 44629476) is [(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium.
What is the SMILES notation for [(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium?
The canonical SMILES for [(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium is [NH3+][C@@H](CC(=O)N1CCCCC[NH+]1[C@@H](O)c1ccccc1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of [(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium?
The InChIKey is PYIBISLIAXBJQU-VGSWGCGISA-P. The full InChI is InChI=1S/C22H26F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17,22,30H,2,5-6,9-11,13,26H2/p+2/t17-,22+/m1/s1.
What are the key properties of [(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium?
[(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium has a molecular weight of 423.48 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-[(S)-hydroxy(phenyl)methyl]diazepan-2-ium-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium is sourced from PubChem (CID 44629476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).