1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea

C16H12Cl3F3N4O3 — CID 135473476

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea
SMILESO=C(N/C=N/OCc1ccc(Cl)cc1Cl)NOCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H12Cl3F3N4O3/c17-11-2-1-9(12(18)4-11)6-28-25-8-24-15(27)26-29-7-14-13(19)3-10(5-23-14)16(20,21)22/h1-5,8H,6-7H2,(H2,24,25,26,27)
InChIKeyULJGQGAPJVFAKD-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.95
Rot. Bonds7

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea (PubChem CID 135473476) has the molecular formula C16H12Cl3F3N4O3 and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea
PubChem CID135473476
Molecular FormulaC16H12Cl3F3N4O3
Molecular Weight471.65 g/mol
Exact Mass469.99
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea
SMILESO=C(N/C=N/OCc1ccc(Cl)cc1Cl)NOCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H12Cl3F3N4O3/c17-11-2-1-9(12(18)4-11)6-28-25-8-24-15(27)26-29-7-14-13(19)3-10(5-23-14)16(20,21)22/h1-5,8H,6-7H2,(H2,24,25,26,27)
InChIKeyULJGQGAPJVFAKD-UHFFFAOYSA-N
XLogP4.95
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 135533991
1-[(2,4-dichlorophenyl)methoxy]-3-[(E)-hydroxyiminomethyl]urea
CID 135716779
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-2,5-dimethylbenzamide
CID 24888327
N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide
CID 135527871
2-(4-chlorophenyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 110208650
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 2745367
N-[(2-chlorophenyl)methoxy]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methanimine
CID 53396665
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[3-[(2,4-dichlorophenyl)methoxy]thiophen-2-yl]urea
CID 20850402
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]benzoate
CID 75175960
(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide
CID 135942018
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea
CID 135426551
N',2-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetohydrazide
CID 5144250

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea (CID 135473476) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea is O=C(N/C=N/OCc1ccc(Cl)cc1Cl)NOCc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea?
The InChIKey is ULJGQGAPJVFAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3F3N4O3/c17-11-2-1-9(12(18)4-11)6-28-25-8-24-15(27)26-29-7-14-13(19)3-10(5-23-14)16(20,21)22/h1-5,8H,6-7H2,(H2,24,25,26,27).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea has a molecular weight of 471.65 g/mol, XLogP of 4.95, 7 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]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea is sourced from PubChem (CID 135473476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).