1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea

C17H17ClF3N5O3 — CID 135439666

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea
SMILESCCOc1cc(/C=N/NC(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)ccc1O
InChIInChI=1S/C17H17ClF3N5O3/c1-3-29-14-6-10(4-5-13(14)27)8-23-24-16(28)25-26(2)15-12(18)7-11(9-22-15)17(19,20)21/h4-9,27H,3H2,1-2H3,(H2,24,25,28)/b23-8+
InChIKeyQIBIMKBKMKUCRX-LIMNOBDPSA-N
MW431.80 g/mol
LogP3.54
Rot. Bonds6

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea (PubChem CID 135439666) has the molecular formula C17H17ClF3N5O3 and a molecular weight of 431.80 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea
PubChem CID135439666
Molecular FormulaC17H17ClF3N5O3
Molecular Weight431.80 g/mol
Exact Mass431.10
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea
SMILESCCOc1cc(/C=N/NC(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)ccc1O
InChIInChI=1S/C17H17ClF3N5O3/c1-3-29-14-6-10(4-5-13(14)27)8-23-24-16(28)25-26(2)15-12(18)7-11(9-22-15)17(19,20)21/h4-9,27H,3H2,1-2H3,(H2,24,25,28)/b23-8+
InChIKeyQIBIMKBKMKUCRX-LIMNOBDPSA-N
XLogP3.54
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.80
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 136908980
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea
CID 135426551
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenol
CID 135608192
2-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 136704774
4-tert-butyl-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 923419
2-chloro-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135905932
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926
[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 135422189
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-fluorobenzamide
CID 773930
2-(4-tert-butylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137057622
4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-2-ethoxyphenol
CID 135609871

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea (CID 135439666) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea is CCOc1cc(/C=N/NC(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)ccc1O.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea?
The InChIKey is QIBIMKBKMKUCRX-LIMNOBDPSA-N. The full InChI is InChI=1S/C17H17ClF3N5O3/c1-3-29-14-6-10(4-5-13(14)27)8-23-24-16(28)25-26(2)15-12(18)7-11(9-22-15)17(19,20)21/h4-9,27H,3H2,1-2H3,(H2,24,25,28)/b23-8+.
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea has a molecular weight of 431.80 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135439666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).