1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

C15H21F3N4O2 — CID 111435079

IUPAC1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCn1ccnc1C(O)(CCNC(=O)NC1CC=CCC1)C(F)(F)F
InChIInChI=1S/C15H21F3N4O2/c1-22-10-9-19-12(22)14(24,15(16,17)18)7-8-20-13(23)21-11-5-3-2-4-6-11/h2-3,9-11,24H,4-8H2,1H3,(H2,20,21,23)
InChIKeyVIEYKXKUERIZTH-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.97
Rot. Bonds5

About 1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (PubChem CID 111435079) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

Molecular Properties

Compound Name1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
PubChem CID111435079
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
SMILESCn1ccnc1C(O)(CCNC(=O)NC1CC=CCC1)C(F)(F)F
InChIInChI=1S/C15H21F3N4O2/c1-22-10-9-19-12(22)14(24,15(16,17)18)7-8-20-13(23)21-11-5-3-2-4-6-11/h2-3,9-11,24H,4-8H2,1H3,(H2,20,21,23)
InChIKeyVIEYKXKUERIZTH-UHFFFAOYSA-N
XLogP1.97
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylcyclopropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 110929835
1-cyclobutyl-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 111504502
4-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboxamide
CID 94060327
1-(3-hydroxy-2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 86830894
tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate
CID 97072003
3-(pyrimidin-2-ylamino)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 52514874
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride
CID 119710712
2-N-cyclopropyl-1-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1,2-dicarboxamide
CID 112835165
3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 49026626
(3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide
CID 125135274
1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 55746276
3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide
CID 111470134

Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The IUPAC name of 1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (CID 111435079) is 1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.
What is the SMILES notation for 1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The canonical SMILES for 1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is Cn1ccnc1C(O)(CCNC(=O)NC1CC=CCC1)C(F)(F)F.
What is the InChIKey of 1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
The InChIKey is VIEYKXKUERIZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-22-10-9-19-12(22)14(24,15(16,17)18)7-8-20-13(23)21-11-5-3-2-4-6-11/h2-3,9-11,24H,4-8H2,1H3,(H2,20,21,23).
What are the key properties of 1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?
1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea has a molecular weight of 346.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is sourced from PubChem (CID 111435079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).