N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

C18H23F3N4O2 — CID 51334843

IUPACN-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCN(C)C(CNC(=O)CC(O)(c1nccn1C)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H23F3N4O2/c1-24(2)14(13-7-5-4-6-8-13)12-23-15(26)11-17(27,18(19,20)21)16-22-9-10-25(16)3/h4-10,14,27H,11-12H2,1-3H3,(H,23,26)
InChIKeyLLRAHXVWESUPLB-UHFFFAOYSA-N
MW384.40 g/mol
LogP1.98
Rot. Bonds7

About N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 51334843) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
PubChem CID51334843
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC NameN-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCN(C)C(CNC(=O)CC(O)(c1nccn1C)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H23F3N4O2/c1-24(2)14(13-7-5-4-6-8-13)12-23-15(26)11-17(27,18(19,20)21)16-22-9-10-25(16)3/h4-10,14,27H,11-12H2,1-3H3,(H,23,26)
InChIKeyLLRAHXVWESUPLB-UHFFFAOYSA-N
XLogP1.98
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 40795474
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 110901705
3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxybutanamide
CID 112808967
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide
CID 94798928
benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate
CID 51334948
(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
CID 94796321
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)butanamide
CID 55527002
4,4,4-trifluoro-3-hydroxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-methylimidazol-2-yl)butanamide
CID 55521364
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pentan-3-ylbutanamide
CID 134042880
(3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide
CID 51930496
N-(4,4-dimethylpentyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 111439436
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-morpholin-4-ylpropyl)butanamide
CID 55636094

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (CID 51334843) is N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is CN(C)C(CNC(=O)CC(O)(c1nccn1C)C(F)(F)F)c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is LLRAHXVWESUPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-24(2)14(13-7-5-4-6-8-13)12-23-15(26)11-17(27,18(19,20)21)16-22-9-10-25(16)3/h4-10,14,27H,11-12H2,1-3H3,(H,23,26).
What are the key properties of N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 384.40 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 51334843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).