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

C20H25F3N4O3 — CID 86966329

IUPAC4,4,4-trifluoro-3-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]-3-(1-methylimidazol-2-yl)butanamide
SMILESCOc1ccccc1N1CCCC(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)C1
InChIInChI=1S/C20H25F3N4O3/c1-26-11-9-24-18(26)19(29,20(21,22)23)12-17(28)25-14-6-5-10-27(13-14)15-7-3-4-8-16(15)30-2/h3-4,7-9,11,14,29H,5-6,10,12-13H2,1-2H3,(H,25,28)
InChIKeyRWPPUFBBHBYMDA-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.35
Rot. Bonds6

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

4,4,4-trifluoro-3-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 86966329) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]-3-(1-methylimidazol-2-yl)butanamide
PubChem CID86966329
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name4,4,4-trifluoro-3-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]-3-(1-methylimidazol-2-yl)butanamide
SMILESCOc1ccccc1N1CCCC(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)C1
InChIInChI=1S/C20H25F3N4O3/c1-26-11-9-24-18(26)19(29,20(21,22)23)12-17(28)25-14-6-5-10-27(13-14)15-7-3-4-8-16(15)30-2/h3-4,7-9,11,14,29H,5-6,10,12-13H2,1-2H3,(H,25,28)
InChIKeyRWPPUFBBHBYMDA-UHFFFAOYSA-N
XLogP2.35
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]-3-(1-methylimidazol-2-yl)butanamide (CID 86966329) is 4,4,4-trifluoro-3-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]-3-(1-methylimidazol-2-yl)butanamide is COc1ccccc1N1CCCC(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is RWPPUFBBHBYMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-26-11-9-24-18(26)19(29,20(21,22)23)12-17(28)25-14-6-5-10-27(13-14)15-7-3-4-8-16(15)30-2/h3-4,7-9,11,14,29H,5-6,10,12-13H2,1-2H3,(H,25,28).
What are the key properties of 4,4,4-trifluoro-3-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]-3-(1-methylimidazol-2-yl)butanamide?
4,4,4-trifluoro-3-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 426.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-N-[1-(2-methoxyphenyl)piperidin-3-yl]-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 86966329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).