2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide

C22H24F6N2O2 — CID 89475569

IUPAC2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide
SMILESCC(C)(C)NC(=O)c1ccc(C(F)(F)F)cc1C[C@H](O)[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H24F6N2O2/c1-21(2,3)30-20(32)14-5-4-13(22(26,27)28)6-11(14)9-19(31)18(29)8-12-7-16(24)17(25)10-15(12)23/h4-7,10,18-19,31H,8-9,29H2,1-3H3,(H,30,32)/t18-,19+/m1/s1
InChIKeyJLGRXJBENUWJIF-MOPGFXCFSA-N
MW462.43 g/mol
LogP4.12
Rot. Bonds6

About 2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide

2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide (PubChem CID 89475569) has the molecular formula C22H24F6N2O2 and a molecular weight of 462.43 g/mol. Its IUPAC name is 2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide
PubChem CID89475569
Molecular FormulaC22H24F6N2O2
Molecular Weight462.43 g/mol
Exact Mass462.17
IUPAC Name2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide
SMILESCC(C)(C)NC(=O)c1ccc(C(F)(F)F)cc1C[C@H](O)[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H24F6N2O2/c1-21(2,3)30-20(32)14-5-4-13(22(26,27)28)6-11(14)9-19(31)18(29)8-12-7-16(24)17(25)10-15(12)23/h4-7,10,18-19,31H,8-9,29H2,1-3H3,(H,30,32)/t18-,19+/m1/s1
InChIKeyJLGRXJBENUWJIF-MOPGFXCFSA-N
XLogP4.12
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
CID 66638851
2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide
CID 69131710
2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
CID 72565307
2-[3-amino-4-(3,4-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
CID 72565306
2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-6-chlorobenzamide
CID 73230510
N-tert-butyl-2-[3-methyl-2-nitroso-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 91547390
N-(1-chloro-2-methylpropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 113271226
benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 66639506
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
N-tert-butyl-5-fluoro-2-(2,2,2-trifluoroethyl)benzamide
CID 138963598
3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117414551
3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 83402778

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide (CID 89475569) is 2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide is CC(C)(C)NC(=O)c1ccc(C(F)(F)F)cc1C[C@H](O)[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide?
The InChIKey is JLGRXJBENUWJIF-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H24F6N2O2/c1-21(2,3)30-20(32)14-5-4-13(22(26,27)28)6-11(14)9-19(31)18(29)8-12-7-16(24)17(25)10-15(12)23/h4-7,10,18-19,31H,8-9,29H2,1-3H3,(H,30,32)/t18-,19+/m1/s1.
What are the key properties of 2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide?
2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide has a molecular weight of 462.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 89475569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).