1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea

C18H12Cl3F3N4O2S — CID 20850402

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea
SMILESNC(=O)N(Nc1ncc(C(F)(F)F)cc1Cl)c1sccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl3F3N4O2S/c19-11-2-1-9(12(20)6-11)8-30-14-3-4-31-16(14)28(17(25)29)27-15-13(21)5-10(7-26-15)18(22,23)24/h1-7H,8H2,(H2,25,29)(H,26,27)
InChIKeyYNMFKQJYYVTJSJ-UHFFFAOYSA-N
MW511.74 g/mol
LogP6.61
Rot. Bonds6

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea (PubChem CID 20850402) has the molecular formula C18H12Cl3F3N4O2S and a molecular weight of 511.74 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea
PubChem CID20850402
Molecular FormulaC18H12Cl3F3N4O2S
Molecular Weight511.74 g/mol
Exact Mass509.97
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea
SMILESNC(=O)N(Nc1ncc(C(F)(F)F)cc1Cl)c1sccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl3F3N4O2S/c19-11-2-1-9(12(20)6-11)8-30-14-3-4-31-16(14)28(17(25)29)27-15-13(21)5-10(7-26-15)18(22,23)24/h1-7H,8H2,(H2,25,29)(H,26,27)
InChIKeyYNMFKQJYYVTJSJ-UHFFFAOYSA-N
XLogP6.61
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.74
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea (CID 20850402) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea is NC(=O)N(Nc1ncc(C(F)(F)F)cc1Cl)c1sccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea?
The InChIKey is YNMFKQJYYVTJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3F3N4O2S/c19-11-2-1-9(12(20)6-11)8-30-14-3-4-31-16(14)28(17(25)29)27-15-13(21)5-10(7-26-15)18(22,23)24/h1-7H,8H2,(H2,25,29)(H,26,27).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea has a molecular weight of 511.74 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea is sourced from PubChem (CID 20850402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).