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

C17H17Cl2F3N4O3 — CID 55515656

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C17H17Cl2F3N4O3/c1-25-7-6-23-15(25)16(29,17(20,21)22)8-13(28)26(2)9-12(27)24-14-10(18)4-3-5-11(14)19/h3-7,29H,8-9H2,1-2H3,(H,24,27)
InChIKeyZTBOPDSFMOGLDM-UHFFFAOYSA-N
MW453.25 g/mol
LogP2.96
Rot. Bonds6

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

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 55515656) has the molecular formula C17H17Cl2F3N4O3 and a molecular weight of 453.25 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide
PubChem CID55515656
Molecular FormulaC17H17Cl2F3N4O3
Molecular Weight453.25 g/mol
Exact Mass452.06
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C17H17Cl2F3N4O3/c1-25-7-6-23-15(25)16(29,17(20,21)22)8-13(28)26(2)9-12(27)24-14-10(18)4-3-5-11(14)19/h3-7,29H,8-9H2,1-2H3,(H,24,27)
InChIKeyZTBOPDSFMOGLDM-UHFFFAOYSA-N
XLogP2.96
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.25
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide
CID 55515904
4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55521865
N-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide
CID 110885022
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide
CID 94798928
4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)-N-[(2-morpholin-4-ylphenyl)methyl]butanamide
CID 55515605
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 134042876
N-[2-(dimethylamino)-2-phenylethyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 51334843
(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
CID 94796321
(3R)-N-(4-ethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 94018160
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide
CID 24817966
2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
CID 47789058
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 40795474

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide (CID 55515656) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide is CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is ZTBOPDSFMOGLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F3N4O3/c1-25-7-6-23-15(25)16(29,17(20,21)22)8-13(28)26(2)9-12(27)24-14-10(18)4-3-5-11(14)19/h3-7,29H,8-9H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 453.25 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 55515656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).