N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

C21H24F3N5O2 — CID 55855031

IUPACN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCc1cc(C)n(Cc2cccc(CNC(=O)CC(O)(c3nccn3C)C(F)(F)F)c2)n1
InChIInChI=1S/C21H24F3N5O2/c1-14-9-15(2)29(27-14)13-17-6-4-5-16(10-17)12-26-18(30)11-20(31,21(22,23)24)19-25-7-8-28(19)3/h4-10,31H,11-13H2,1-3H3,(H,26,30)
InChIKeyYZQXJKKSADJJQC-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.74
Rot. Bonds7

About N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 55855031) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
PubChem CID55855031
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC NameN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCc1cc(C)n(Cc2cccc(CNC(=O)CC(O)(c3nccn3C)C(F)(F)F)c2)n1
InChIInChI=1S/C21H24F3N5O2/c1-14-9-15(2)29(27-14)13-17-6-4-5-16(10-17)12-26-18(30)11-20(31,21(22,23)24)19-25-7-8-28(19)3/h4-10,31H,11-13H2,1-3H3,(H,26,30)
InChIKeyYZQXJKKSADJJQC-UHFFFAOYSA-N
XLogP2.74
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4-(2-fluorophenoxy)butanamide
CID 55961180
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 55846218
N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 51334843
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-morpholin-4-ylacetamide
CID 75499508
(3R)-N-(4-ethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 94018160
4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide
CID 55769248
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 40795474
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 94018177
(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
CID 94796321
(2R)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 100650872

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (CID 55855031) is N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is Cc1cc(C)n(Cc2cccc(CNC(=O)CC(O)(c3nccn3C)C(F)(F)F)c2)n1.
What is the InChIKey of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is YZQXJKKSADJJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-14-9-15(2)29(27-14)13-17-6-4-5-16(10-17)12-26-18(30)11-20(31,21(22,23)24)19-25-7-8-28(19)3/h4-10,31H,11-13H2,1-3H3,(H,26,30).
What are the key properties of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 435.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 55855031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).