2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide

C21H25F4N3O2 — CID 72565307

IUPAC2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cccnc1CC(O)C(N)Cc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C21H25F4N3O2/c1-20(2,3)28-19(30)14-5-4-8-27-17(14)11-18(29)16(26)10-12-9-13(22)6-7-15(12)21(23,24)25/h4-9,16,18,29H,10-11,26H2,1-3H3,(H,28,30)
InChIKeyHYKMMSPJLFBWNQ-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.24
Rot. Bonds6

About 2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide

2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide (PubChem CID 72565307) has the molecular formula C21H25F4N3O2 and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
PubChem CID72565307
Molecular FormulaC21H25F4N3O2
Molecular Weight427.44 g/mol
Exact Mass427.19
IUPAC Name2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cccnc1CC(O)C(N)Cc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C21H25F4N3O2/c1-20(2,3)28-19(30)14-5-4-8-27-17(14)11-18(29)16(26)10-12-9-13(22)6-7-15(12)21(23,24)25/h4-9,16,18,29H,10-11,26H2,1-3H3,(H,28,30)
InChIKeyHYKMMSPJLFBWNQ-UHFFFAOYSA-N
XLogP3.24
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-(3,4-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
CID 72565306
2-[(2S,3R)-3-amino-4-(3-chlorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
CID 66639462
N-[2-[3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-3-pyridinyl]acetamide
CID 68919641
2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-propan-2-ylpyridine-3-carboxamide
CID 72565285
2-[(2S,3R)-3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butyl-4,5,6-trimethylpyridine-3-carboxamide;dihydrochloride
CID 66639346
2-[(2S,3R)-3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-phenylpyridine-3-carboxamide;dihydrochloride
CID 66638921
2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-cyclopropylpyridine-3-carboxamide
CID 72565304
2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide
CID 89475569
2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide
CID 69131710
N-tert-butyl-2-fluoropyridine-3-carboxamide
CID 83405548
N-tert-butyl-2-[4-(2-fluorophenyl)-2-oxobutyl]pyridine-3-carboxamide
CID 91292292

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide?
The IUPAC name of 2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide (CID 72565307) is 2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide.
What is the SMILES notation for 2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide?
The canonical SMILES for 2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide is CC(C)(C)NC(=O)c1cccnc1CC(O)C(N)Cc1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide?
The InChIKey is HYKMMSPJLFBWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N3O2/c1-20(2,3)28-19(30)14-5-4-8-27-17(14)11-18(29)16(26)10-12-9-13(22)6-7-15(12)21(23,24)25/h4-9,16,18,29H,10-11,26H2,1-3H3,(H,28,30).
What are the key properties of 2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide?
2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide has a molecular weight of 427.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[5-fluoro-2-(trifluoromethyl)phenyl]-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide is sourced from PubChem (CID 72565307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).