1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea

C15H25F3N2O2 — CID 97020462

IUPAC1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea
SMILESCO[C@@H]1CCCC[C@@H]1NC(=O)N(CCC(F)(F)F)C1CCC1
InChIInChI=1S/C15H25F3N2O2/c1-22-13-8-3-2-7-12(13)19-14(21)20(11-5-4-6-11)10-9-15(16,17)18/h11-13H,2-10H2,1H3,(H,19,21)/t12-,13+/m0/s1
InChIKeyMXIUEUQVKXUMSJ-QWHCGFSZSA-N
MW322.37 g/mol
LogP3.46
Rot. Bonds5

About 1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea

1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea (PubChem CID 97020462) has the molecular formula C15H25F3N2O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea
PubChem CID97020462
Molecular FormulaC15H25F3N2O2
Molecular Weight322.37 g/mol
Exact Mass322.19
IUPAC Name1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea
SMILESCO[C@@H]1CCCC[C@@H]1NC(=O)N(CCC(F)(F)F)C1CCC1
InChIInChI=1S/C15H25F3N2O2/c1-22-13-8-3-2-7-12(13)19-14(21)20(11-5-4-6-11)10-9-15(16,17)18/h11-13H,2-10H2,1H3,(H,19,21)/t12-,13+/m0/s1
InChIKeyMXIUEUQVKXUMSJ-QWHCGFSZSA-N
XLogP3.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea (CID 97020462) is 1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea is CO[C@@H]1CCCC[C@@H]1NC(=O)N(CCC(F)(F)F)C1CCC1.
What is the InChIKey of 1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is MXIUEUQVKXUMSJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H25F3N2O2/c1-22-13-8-3-2-7-12(13)19-14(21)20(11-5-4-6-11)10-9-15(16,17)18/h11-13H,2-10H2,1H3,(H,19,21)/t12-,13+/m0/s1.
What are the key properties of 1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea?
1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 322.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 97020462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).