1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea

C24H20F3N5O2 — CID 122424130

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc2c(cnn2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C24H20F3N5O2/c1-15-4-3-5-16(2)22(15)30-23(33)31-28-13-17-6-11-21-18(12-17)14-29-32(21)19-7-9-20(10-8-19)34-24(25,26)27/h3-14H,1-2H3,(H2,30,31,33)/b28-13+
InChIKeyNBXSZKZURAGEOK-XODNFHPESA-N
MW467.45 g/mol
LogP5.70
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea

1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea (PubChem CID 122424130) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea
PubChem CID122424130
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc2c(cnn2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C24H20F3N5O2/c1-15-4-3-5-16(2)22(15)30-23(33)31-28-13-17-6-11-21-18(12-17)14-29-32(21)19-7-9-20(10-8-19)34-24(25,26)27/h3-14H,1-2H3,(H2,30,31,33)/b28-13+
InChIKeyNBXSZKZURAGEOK-XODNFHPESA-N
XLogP5.70
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea (CID 122424130) is 1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea is Cc1cccc(C)c1NC(=O)N/N=C/c1ccc2c(cnn2-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea?
The InChIKey is NBXSZKZURAGEOK-XODNFHPESA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-15-4-3-5-16(2)22(15)30-23(33)31-28-13-17-6-11-21-18(12-17)14-29-32(21)19-7-9-20(10-8-19)34-24(25,26)27/h3-14H,1-2H3,(H2,30,31,33)/b28-13+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea?
1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea has a molecular weight of 467.45 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(E)-[1-[4-(trifluoromethoxy)phenyl]indazol-5-yl]methylideneamino]urea is sourced from PubChem (CID 122424130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).