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

C16H15F3N4O3S — CID 47019038

IUPAC4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]butanamide
SMILESCn1ccnc1C(O)(CC(=O)NCc1coc(-c2cccs2)n1)C(F)(F)F
InChIInChI=1S/C16H15F3N4O3S/c1-23-5-4-20-14(23)15(25,16(17,18)19)7-12(24)21-8-10-9-26-13(22-10)11-3-2-6-27-11/h2-6,9,25H,7-8H2,1H3,(H,21,24)
InChIKeyXQMJZCFAYZBOTC-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.59
Rot. Bonds6

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

4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]butanamide (PubChem CID 47019038) has the molecular formula C16H15F3N4O3S and a molecular weight of 400.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]butanamide
PubChem CID47019038
Molecular FormulaC16H15F3N4O3S
Molecular Weight400.38 g/mol
Exact Mass400.08
IUPAC Name4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]butanamide
SMILESCn1ccnc1C(O)(CC(=O)NCc1coc(-c2cccs2)n1)C(F)(F)F
InChIInChI=1S/C16H15F3N4O3S/c1-23-5-4-20-14(23)15(25,16(17,18)19)7-12(24)21-8-10-9-26-13(22-10)11-3-2-6-27-11/h2-6,9,25H,7-8H2,1H3,(H,21,24)
InChIKeyXQMJZCFAYZBOTC-UHFFFAOYSA-N
XLogP2.59
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]butanamide (CID 47019038) is 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]butanamide is Cn1ccnc1C(O)(CC(=O)NCc1coc(-c2cccs2)n1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]butanamide?
The InChIKey is XQMJZCFAYZBOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3S/c1-23-5-4-20-14(23)15(25,16(17,18)19)7-12(24)21-8-10-9-26-13(22-10)11-3-2-6-27-11/h2-6,9,25H,7-8H2,1H3,(H,21,24).
What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]butanamide?
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]butanamide has a molecular weight of 400.38 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]butanamide is sourced from PubChem (CID 47019038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).