N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

C22H29F3N4O3 — CID 55637137

IUPACN-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCC1CN(Cc2ccc(CNC(=O)CC(O)(c3nccn3C)C(F)(F)F)cc2)CC(C)O1
InChIInChI=1S/C22H29F3N4O3/c1-15-12-29(13-16(2)32-15)14-18-6-4-17(5-7-18)11-27-19(30)10-21(31,22(23,24)25)20-26-8-9-28(20)3/h4-9,15-16,31H,10-14H2,1-3H3,(H,27,30)
InChIKeyRGZMGGLGFGRDOV-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.49
Rot. Bonds7

About N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 55637137) has the molecular formula C22H29F3N4O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
PubChem CID55637137
Molecular FormulaC22H29F3N4O3
Molecular Weight454.49 g/mol
Exact Mass454.22
IUPAC NameN-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCC1CN(Cc2ccc(CNC(=O)CC(O)(c3nccn3C)C(F)(F)F)cc2)CC(C)O1
InChIInChI=1S/C22H29F3N4O3/c1-15-12-29(13-16(2)32-15)14-18-6-4-17(5-7-18)11-27-19(30)10-21(31,22(23,24)25)20-26-8-9-28(20)3/h4-9,15-16,31H,10-14H2,1-3H3,(H,27,30)
InChIKeyRGZMGGLGFGRDOV-UHFFFAOYSA-N
XLogP2.49
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 55846218
(3R)-N-(4-ethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 94018160
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 55855031
(3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide
CID 51930496
3-cyclopentyl-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]propanamide
CID 46449436
3-amino-N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]pyrazine-2-carboxamide
CID 51940382
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(1-propylpiperidin-4-yl)butanamide
CID 134042892
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 110901705
4-[[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]methyl]benzonitrile
CID 55515540
2-[cyclopropyl(methyl)amino]-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]acetamide
CID 60503915
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide
CID 94798928
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 134042876

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (CID 55637137) is N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is CC1CN(Cc2ccc(CNC(=O)CC(O)(c3nccn3C)C(F)(F)F)cc2)CC(C)O1.
What is the InChIKey of N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is RGZMGGLGFGRDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O3/c1-15-12-29(13-16(2)32-15)14-18-6-4-17(5-7-18)11-27-19(30)10-21(31,22(23,24)25)20-26-8-9-28(20)3/h4-9,15-16,31H,10-14H2,1-3H3,(H,27,30).
What are the key properties of N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 454.49 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 55637137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).