1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea

C19H19F6N5O2 — CID 135190190

IUPAC1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea
SMILESCC(=NOCc1c(N(N)C(=O)N(C)N)cccc1C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F6N5O2/c1-11(12-5-3-6-13(9-12)18(20,21)22)28-32-10-14-15(19(23,24)25)7-4-8-16(14)30(27)17(31)29(2)26/h3-9H,10,26-27H2,1-2H3
InChIKeyFQRFTPHLFDDSAZ-UHFFFAOYSA-N
MW463.38 g/mol
LogP4.27
Rot. Bonds5

About 1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea

1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea (PubChem CID 135190190) has the molecular formula C19H19F6N5O2 and a molecular weight of 463.38 g/mol. Its IUPAC name is 1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea
PubChem CID135190190
Molecular FormulaC19H19F6N5O2
Molecular Weight463.38 g/mol
Exact Mass463.14
IUPAC Name1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea
SMILESCC(=NOCc1c(N(N)C(=O)N(C)N)cccc1C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F6N5O2/c1-11(12-5-3-6-13(9-12)18(20,21)22)28-32-10-14-15(19(23,24)25)7-4-8-16(14)30(27)17(31)29(2)26/h3-9H,10,26-27H2,1-2H3
InChIKeyFQRFTPHLFDDSAZ-UHFFFAOYSA-N
XLogP4.27
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

2,4-Dihydro-5-methoxy-2-methyl-4-(2-((((E)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)-3H-1,2,4-triazol-3-one
CID 9845030
5-methoxy-2-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 11154765
CID 15457032
CID 15457032
N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide
CID 53888749
2,4-dihydro-5-methoxy-2-methyl-4-[2-[[[[1-[3-(trifluoromethyl)phenyl]-ethylidene]amino]oxy]methyl]phenyl]-3H-1,2,4-triazol-3-one
CID 53933965
5-chloro-2,4-dihydro-2-methyl-4-[2-[[[[1-[3(trifluoromethyl)phenyl]-ethylidene]amino]oxy]methyl]phenyl]-3H-1,2,4-triazol-3-one
CID 57372490
3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one
CID 57603286
3-methoxy-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one
CID 76623378
5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 87181148
5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-[tris(trifluoromethyl)germyl]phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 88301380
5-Methoxy-2-methyl-4-[2-[[1-[3-[tris(trifluoromethyl)germyl]phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 88301381
4-[2-[[(Z)-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-6-methylphenyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
CID 88314586

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea (CID 135190190) is 1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea is CC(=NOCc1c(N(N)C(=O)N(C)N)cccc1C(F)(F)F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea?
The InChIKey is FQRFTPHLFDDSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N5O2/c1-11(12-5-3-6-13(9-12)18(20,21)22)28-32-10-14-15(19(23,24)25)7-4-8-16(14)30(27)17(31)29(2)26/h3-9H,10,26-27H2,1-2H3.
What are the key properties of 1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea?
1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea has a molecular weight of 463.38 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-methyl-3-[3-(trifluoromethyl)-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]urea is sourced from PubChem (CID 135190190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).