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

C16H18F3N3O3 — CID 51930496

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide
SMILESCOc1ccccc1CNC(=O)C[C@](O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C16H18F3N3O3/c1-22-8-7-20-14(22)15(24,16(17,18)19)9-13(23)21-10-11-5-3-4-6-12(11)25-2/h3-8,24H,9-10H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyAJPBDFAZINKYSH-HNNXBMFYSA-N
MW357.33 g/mol
LogP1.89
Rot. Bonds6

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

(3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 51930496) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide
PubChem CID51930496
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide
SMILESCOc1ccccc1CNC(=O)C[C@](O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C16H18F3N3O3/c1-22-8-7-20-14(22)15(24,16(17,18)19)9-13(23)21-10-11-5-3-4-6-12(11)25-2/h3-8,24H,9-10H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyAJPBDFAZINKYSH-HNNXBMFYSA-N
XLogP1.89
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol
CID 110906421
4,4,4-trifluoro-N-(4-fluoro-2-methoxyphenyl)-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 55588733
(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
4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one
CID 55515908
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 40795474
(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
CID 94796321
N-(4,4-dimethylpentyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 111439436
N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 55955504
1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide
CID 86917139
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pentan-3-ylbutanamide
CID 134042880
(3R)-N-(4-ethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 94018160

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide (CID 51930496) is (3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide is COc1ccccc1CNC(=O)C[C@](O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is AJPBDFAZINKYSH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-22-8-7-20-14(22)15(24,16(17,18)19)9-13(23)21-10-11-5-3-4-6-12(11)25-2/h3-8,24H,9-10H2,1-2H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide?
(3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 357.33 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 51930496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).