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

C16H18F3N3O2 — CID 40795474

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide
SMILESC[C@@H](NC(=O)C[C@](O)(c1nccn1C)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H18F3N3O2/c1-11(12-6-4-3-5-7-12)21-13(23)10-15(24,16(17,18)19)14-20-8-9-22(14)2/h3-9,11,24H,10H2,1-2H3,(H,21,23)/t11-,15+/m1/s1
InChIKeyWWXLCQNXHXQQKQ-ABAIWWIYSA-N
MW341.33 g/mol
LogP2.44
Rot. Bonds5

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

(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide (PubChem CID 40795474) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide
PubChem CID40795474
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide
SMILESC[C@@H](NC(=O)C[C@](O)(c1nccn1C)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H18F3N3O2/c1-11(12-6-4-3-5-7-12)21-13(23)10-15(24,16(17,18)19)14-20-8-9-22(14)2/h3-9,11,24H,10H2,1-2H3,(H,21,23)/t11-,15+/m1/s1
InChIKeyWWXLCQNXHXQQKQ-ABAIWWIYSA-N
XLogP2.44
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide with MolForge

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Related Compounds

N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 51334843
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pentan-3-ylbutanamide
CID 134042880
N-(1-cyclopropylethyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 134042884
4,4,4-trifluoro-3-hydroxy-N-(1-imidazol-1-ylpropan-2-yl)-3-(1-methylimidazol-2-yl)butanamide
CID 56819567
benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate
CID 51334948
(3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide
CID 51930496
(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 8865880
2-(1-methylimidazol-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 40529460
N-(4,4-dimethylpentyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 111439436
(3R)-N-(4-ethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 94018160
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 134042876
2-amino-2-phenyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 120588171

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide (CID 40795474) is (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide is C[C@@H](NC(=O)C[C@](O)(c1nccn1C)C(F)(F)F)c1ccccc1.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide?
The InChIKey is WWXLCQNXHXQQKQ-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-11(12-6-4-3-5-7-12)21-13(23)10-15(24,16(17,18)19)14-20-8-9-22(14)2/h3-9,11,24H,10H2,1-2H3,(H,21,23)/t11-,15+/m1/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide?
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide has a molecular weight of 341.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide is sourced from PubChem (CID 40795474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).