1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea

C17H12F8N4O2 — CID 162556437

IUPAC1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea
SMILESC=CC(F)(F)c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(OCC(F)(F)F)n2)cn1
InChIInChI=1S/C17H12F8N4O2/c1-2-15(18,19)11-4-3-10(7-26-11)27-14(30)29-12-5-9(17(23,24)25)6-13(28-12)31-8-16(20,21)22/h2-7H,1,8H2,(H2,27,28,29,30)
InChIKeyDSTHDXPKTSZKFI-UHFFFAOYSA-N
MW456.29 g/mol
LogP5.36
Rot. Bonds6

About 1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea

1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 162556437) has the molecular formula C17H12F8N4O2 and a molecular weight of 456.29 g/mol. Its IUPAC name is 1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID162556437
Molecular FormulaC17H12F8N4O2
Molecular Weight456.29 g/mol
Exact Mass456.08
IUPAC Name1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea
SMILESC=CC(F)(F)c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(OCC(F)(F)F)n2)cn1
InChIInChI=1S/C17H12F8N4O2/c1-2-15(18,19)11-4-3-10(7-26-11)27-14(30)29-12-5-9(17(23,24)25)6-13(28-12)31-8-16(20,21)22/h2-7H,1,8H2,(H2,27,28,29,30)
InChIKeyDSTHDXPKTSZKFI-UHFFFAOYSA-N
XLogP5.36
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.29
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea (CID 162556437) is 1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea is C=CC(F)(F)c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(OCC(F)(F)F)n2)cn1.
What is the InChIKey of 1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is DSTHDXPKTSZKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F8N4O2/c1-2-15(18,19)11-4-3-10(7-26-11)27-14(30)29-12-5-9(17(23,24)25)6-13(28-12)31-8-16(20,21)22/h2-7H,1,8H2,(H2,27,28,29,30).
What are the key properties of 1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea?
1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 456.29 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1-difluoroprop-2-enyl)-3-pyridinyl]-3-[6-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 162556437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).