(S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium

C22H23F5N5O2+ — CID 10767165

IUPAC(S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium
SMILESCC[N@@+](C)(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F5N5O2/c1-3-32(2,30-20(33)15-4-6-16(7-5-15)22(25,26)27)12-21(34,11-31-14-28-13-29-31)18-9-8-17(23)10-19(18)24/h4-10,13-14,34H,3,11-12H2,1-2H3/p+1/t21-,32-/m0/s1
InChIKeyQGULPEQKWJVEOB-MNAQKMTRSA-O
MW484.45 g/mol
LogP3.27
Rot. Bonds8

About (S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium

(S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium (PubChem CID 10767165) has the molecular formula C22H23F5N5O2+ and a molecular weight of 484.45 g/mol. Its IUPAC name is (S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium.

Molecular Properties

Compound Name(S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium
PubChem CID10767165
Molecular FormulaC22H23F5N5O2+
Molecular Weight484.45 g/mol
Exact Mass484.18
IUPAC Name(S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium
SMILESCC[N@@+](C)(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F5N5O2/c1-3-32(2,30-20(33)15-4-6-16(7-5-15)22(25,26)27)12-21(34,11-31-14-28-13-29-31)18-9-8-17(23)10-19(18)24/h4-10,13-14,34H,3,11-12H2,1-2H3/p+1/t21-,32-/m0/s1
InChIKeyQGULPEQKWJVEOB-MNAQKMTRSA-O
XLogP3.27
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium 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

(1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-3-(trifluoromethyl)benzenecarboximidate
CID 10479785
[4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 67780080
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265
(1Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]-4-(trifluoromethoxy)benzenecarboximidate
CID 10390642
(Z)-N-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-dimethylazaniumyl]benzenecarboximidate
CID 10739801
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
N-(cyanomethyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide
CID 54315347
1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 11524470

Frequently Asked Questions

What is the IUPAC name of (S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium?
The IUPAC name of (S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium (CID 10767165) is (S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium.
What is the SMILES notation for (S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium?
The canonical SMILES for (S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium is CC[N@@+](C)(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium?
The InChIKey is QGULPEQKWJVEOB-MNAQKMTRSA-O. The full InChI is InChI=1S/C22H22F5N5O2/c1-3-32(2,30-20(33)15-4-6-16(7-5-15)22(25,26)27)12-21(34,11-31-14-28-13-29-31)18-9-8-17(23)10-19(18)24/h4-10,13-14,34H,3,11-12H2,1-2H3/p+1/t21-,32-/m0/s1.
What are the key properties of (S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium?
(S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium has a molecular weight of 484.45 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium is sourced from PubChem (CID 10767165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).