1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea

C21H22F3N3O — CID 50916966

IUPAC1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea
SMILESCCCCCCNC(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C21H22F3N3O/c1-2-3-4-5-14-25-20(28)27-19-13-10-17(15-26-19)7-6-16-8-11-18(12-9-16)21(22,23)24/h8-13,15H,2-5,14H2,1H3,(H2,25,26,27,28)
InChIKeyZNPHKTHEYSJZIQ-UHFFFAOYSA-N
MW389.42 g/mol
LogP5.20
Rot. Bonds6

About 1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea

1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea (PubChem CID 50916966) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea
PubChem CID50916966
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea
SMILESCCCCCCNC(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C21H22F3N3O/c1-2-3-4-5-14-25-20(28)27-19-13-10-17(15-26-19)7-6-16-8-11-18(12-9-16)21(22,23)24/h8-13,15H,2-5,14H2,1H3,(H2,25,26,27,28)
InChIKeyZNPHKTHEYSJZIQ-UHFFFAOYSA-N
XLogP5.20
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea?
The IUPAC name of 1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea (CID 50916966) is 1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea.
What is the SMILES notation for 1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea?
The canonical SMILES for 1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea is CCCCCCNC(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea?
The InChIKey is ZNPHKTHEYSJZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-2-3-4-5-14-25-20(28)27-19-13-10-17(15-26-19)7-6-16-8-11-18(12-9-16)21(22,23)24/h8-13,15H,2-5,14H2,1H3,(H2,25,26,27,28).
What are the key properties of 1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea?
1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea has a molecular weight of 389.42 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]urea is sourced from PubChem (CID 50916966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).