2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide

C22H29FN2O2 — CID 69131710

IUPAC2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide
SMILESCc1ccc(CC(O)C(N)Cc2ccccc2F)c(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H29FN2O2/c1-14-9-10-15(17(11-14)21(27)25-22(2,3)4)13-20(26)19(24)12-16-7-5-6-8-18(16)23/h5-11,19-20,26H,12-13,24H2,1-4H3,(H,25,27)
InChIKeyYGGVNYLVGWNMPK-UHFFFAOYSA-N
MW372.48 g/mol
LogP3.14
Rot. Bonds6

About 2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide

2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide (PubChem CID 69131710) has the molecular formula C22H29FN2O2 and a molecular weight of 372.48 g/mol. Its IUPAC name is 2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide.

Molecular Properties

Compound Name2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide
PubChem CID69131710
Molecular FormulaC22H29FN2O2
Molecular Weight372.48 g/mol
Exact Mass372.22
IUPAC Name2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide
SMILESCc1ccc(CC(O)C(N)Cc2ccccc2F)c(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H29FN2O2/c1-14-9-10-15(17(11-14)21(27)25-22(2,3)4)13-20(26)19(24)12-16-7-5-6-8-18(16)23/h5-11,19-20,26H,12-13,24H2,1-4H3,(H,25,27)
InChIKeyYGGVNYLVGWNMPK-UHFFFAOYSA-N
XLogP3.14
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-6-chlorobenzamide
CID 73230510
tert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 69242612
2-[(2S,3R)-3-amino-2-hydroxy-4-(2,4,5-trifluorophenyl)butyl]-N-tert-butyl-4-(trifluoromethyl)benzamide
CID 89475569
tert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate
CID 69109092
2-[(2S,3R)-3-amino-4-(4-chloro-2,5-difluorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
CID 66638851
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-propan-2-ylpyridine-3-carboxamide
CID 72565285
1-(2,5-dimethylphenyl)-2-(2-fluorophenyl)ethanone
CID 43337245
2-fluoro-N-[(2-fluorophenyl)methyl]-5-methylbenzamide
CID 62510380
(2R)-2-amino-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one
CID 58458324
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide?
The IUPAC name of 2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide (CID 69131710) is 2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide.
What is the SMILES notation for 2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide?
The canonical SMILES for 2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide is Cc1ccc(CC(O)C(N)Cc2ccccc2F)c(C(=O)NC(C)(C)C)c1.
What is the InChIKey of 2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide?
The InChIKey is YGGVNYLVGWNMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O2/c1-14-9-10-15(17(11-14)21(27)25-22(2,3)4)13-20(26)19(24)12-16-7-5-6-8-18(16)23/h5-11,19-20,26H,12-13,24H2,1-4H3,(H,25,27).
What are the key properties of 2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide?
2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide has a molecular weight of 372.48 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide is sourced from PubChem (CID 69131710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).