1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea

C16H25F3N4O — CID 71926048

IUPAC1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESCc1nccn1CCCCNC(=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H25F3N4O/c1-12-20-8-10-23(12)9-3-2-7-21-15(24)22-14-6-4-5-13(11-14)16(17,18)19/h8,10,13-14H,2-7,9,11H2,1H3,(H2,21,22,24)
InChIKeyFQXHMBOYSBZLSK-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.39
Rot. Bonds6

About 1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea

1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 71926048) has the molecular formula C16H25F3N4O and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
PubChem CID71926048
Molecular FormulaC16H25F3N4O
Molecular Weight346.40 g/mol
Exact Mass346.20
IUPAC Name1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESCc1nccn1CCCCNC(=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H25F3N4O/c1-12-20-8-10-23(12)9-3-2-7-21-15(24)22-14-6-4-5-13(11-14)16(17,18)19/h8,10,13-14H,2-7,9,11H2,1H3,(H2,21,22,24)
InChIKeyFQXHMBOYSBZLSK-UHFFFAOYSA-N
XLogP3.39
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea (CID 71926048) is 1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea is Cc1nccn1CCCCNC(=O)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is FQXHMBOYSBZLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O/c1-12-20-8-10-23(12)9-3-2-7-21-15(24)22-14-6-4-5-13(11-14)16(17,18)19/h8,10,13-14H,2-7,9,11H2,1H3,(H2,21,22,24).
What are the key properties of 1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 346.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylimidazol-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 71926048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).