1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea

C26H26F3N5O2 — CID 140873554

IUPAC1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea
SMILESCC(=NNc1ccc(C=NNC(=O)Nc2ccccc2C(C)C)cc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C26H26F3N5O2/c1-17(2)21-8-4-6-10-23(21)31-25(35)34-30-16-19-12-14-20(15-13-19)33-32-18(3)22-9-5-7-11-24(22)36-26(27,28)29/h4-17,33H,1-3H3,(H2,31,34,35)
InChIKeyWADOTWZPPDSDDS-UHFFFAOYSA-N
MW497.52 g/mol
LogP6.70
Rot. Bonds8

About 1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea

1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea (PubChem CID 140873554) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea
PubChem CID140873554
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea
SMILESCC(=NNc1ccc(C=NNC(=O)Nc2ccccc2C(C)C)cc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C26H26F3N5O2/c1-17(2)21-8-4-6-10-23(21)31-25(35)34-30-16-19-12-14-20(15-13-19)33-32-18(3)22-9-5-7-11-24(22)36-26(27,28)29/h4-17,33H,1-3H3,(H2,31,34,35)
InChIKeyWADOTWZPPDSDDS-UHFFFAOYSA-N
XLogP6.70
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 56.70
H-Bond Donors ≤ 53
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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Related Compounds

N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
CID 163211319
1-(2-methylphenyl)-3-[(Z)-(4-propan-2-ylphenyl)methylideneamino]urea
CID 5420664
1-phenyl-3-[(Z)-(4-propan-2-ylphenyl)methylideneamino]urea
CID 5418172
1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide
CID 142438369
N-[4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 7937343
methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366621
1-(2-methylphenyl)-3-[(E)-(4-methylphenyl)methylideneamino]urea
CID 118673276
methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 22301794
[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl] acetate
CID 720313
4-[(2Z)-2-[1-[2-(difluoromethoxy)phenyl]ethylidene]hydrazinyl]benzoate
CID 8007668
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958406
(E)-3-(4-acetamidophenyl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 35205096

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea?
The IUPAC name of 1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea (CID 140873554) is 1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea.
What is the SMILES notation for 1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea?
The canonical SMILES for 1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea is CC(=NNc1ccc(C=NNC(=O)Nc2ccccc2C(C)C)cc1)c1ccccc1OC(F)(F)F.
What is the InChIKey of 1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea?
The InChIKey is WADOTWZPPDSDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-17(2)21-8-4-6-10-23(21)31-25(35)34-30-16-19-12-14-20(15-13-19)33-32-18(3)22-9-5-7-11-24(22)36-26(27,28)29/h4-17,33H,1-3H3,(H2,31,34,35).
What are the key properties of 1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea?
1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea has a molecular weight of 497.52 g/mol, XLogP of 6.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea is sourced from PubChem (CID 140873554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).