1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea

C15H15F6N3O — CID 54566571

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea
SMILESCN1CCCCC1=NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F6N3O/c1-24-5-3-2-4-12(24)23-13(25)22-11-7-9(14(16,17)18)6-10(8-11)15(19,20)21/h6-8H,2-5H2,1H3,(H,22,25)
InChIKeyZUFXCQDTRLJZBM-UHFFFAOYSA-N
MW367.29 g/mol
LogP4.77
Rot. Bonds1

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea (PubChem CID 54566571) has the molecular formula C15H15F6N3O and a molecular weight of 367.29 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea
PubChem CID54566571
Molecular FormulaC15H15F6N3O
Molecular Weight367.29 g/mol
Exact Mass367.11
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea
SMILESCN1CCCCC1=NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F6N3O/c1-24-5-3-2-4-12(24)23-13(25)22-11-7-9(14(16,17)18)6-10(8-11)15(19,20)21/h6-8H,2-5H2,1H3,(H,22,25)
InChIKeyZUFXCQDTRLJZBM-UHFFFAOYSA-N
XLogP4.77
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea (CID 54566571) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea is CN1CCCCC1=NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea?
The InChIKey is ZUFXCQDTRLJZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6N3O/c1-24-5-3-2-4-12(24)23-13(25)22-11-7-9(14(16,17)18)6-10(8-11)15(19,20)21/h6-8H,2-5H2,1H3,(H,22,25).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea has a molecular weight of 367.29 g/mol, XLogP of 4.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea is sourced from PubChem (CID 54566571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).