N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide

C15H20F3N3O2 — CID 47788986

IUPACN-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide
SMILESCn1ccnc1C(O)(CCNC(=O)C1CC=CCC1)C(F)(F)F
InChIInChI=1S/C15H20F3N3O2/c1-21-10-9-20-13(21)14(23,15(16,17)18)7-8-19-12(22)11-5-3-2-4-6-11/h2-3,9-11,23H,4-8H2,1H3,(H,19,22)
InChIKeyVWOMORXSCCWFAN-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.03
Rot. Bonds5

About N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide

N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide (PubChem CID 47788986) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide
PubChem CID47788986
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC NameN-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide
SMILESCn1ccnc1C(O)(CCNC(=O)C1CC=CCC1)C(F)(F)F
InChIInChI=1S/C15H20F3N3O2/c1-21-10-9-20-13(21)14(23,15(16,17)18)7-8-19-12(22)11-5-3-2-4-6-11/h2-3,9-11,23H,4-8H2,1H3,(H,19,22)
InChIKeyVWOMORXSCCWFAN-UHFFFAOYSA-N
XLogP2.03
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide (CID 47788986) is N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide is Cn1ccnc1C(O)(CCNC(=O)C1CC=CCC1)C(F)(F)F.
What is the InChIKey of N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is VWOMORXSCCWFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-21-10-9-20-13(21)14(23,15(16,17)18)7-8-19-12(22)11-5-3-2-4-6-11/h2-3,9-11,23H,4-8H2,1H3,(H,19,22).
What are the key properties of N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide?
N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 331.34 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 47788986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).