methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate

C18H16F4N4O4 — CID 134104383

IUPACmethyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate
SMILESCOC(=O)NC/C(=N/NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccc(F)c1
InChIInChI=1S/C18H16F4N4O4/c1-29-17(28)23-10-15(11-3-2-4-12(19)9-11)25-26-16(27)24-13-5-7-14(8-6-13)30-18(20,21)22/h2-9H,10H2,1H3,(H,23,28)(H2,24,26,27)/b25-15-
InChIKeyGVANUMIHWNXVNJ-MYYYXRDXSA-N
MW428.34 g/mol
LogP3.61
Rot. Bonds6

About methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate

methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate (PubChem CID 134104383) has the molecular formula C18H16F4N4O4 and a molecular weight of 428.34 g/mol. Its IUPAC name is methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate
PubChem CID134104383
Molecular FormulaC18H16F4N4O4
Molecular Weight428.34 g/mol
Exact Mass428.11
IUPAC Namemethyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate
SMILESCOC(=O)NC/C(=N/NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccc(F)c1
InChIInChI=1S/C18H16F4N4O4/c1-29-17(28)23-10-15(11-3-2-4-12(19)9-11)25-26-16(27)24-13-5-7-14(8-6-13)30-18(20,21)22/h2-9H,10H2,1H3,(H,23,28)(H2,24,26,27)/b25-15-
InChIKeyGVANUMIHWNXVNJ-MYYYXRDXSA-N
XLogP3.61
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 53.61
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

2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide
CID 134123737
2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide
CID 134115814
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-[(E)-[2-(4-isocyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59438719
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134106595
(E)-3-(3-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 2678287
2-chloro-5-fluoro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide
CID 13251606
3-chloro-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]benzamide
CID 9442489
1-(3-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 46860155
1-[(2-morpholin-4-yl-2-oxo-1-phenylethylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 54115151
2-[(3-fluorophenyl)methyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 47007628

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate?
The IUPAC name of methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate (CID 134104383) is methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate.
What is the SMILES notation for methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate?
The canonical SMILES for methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate is COC(=O)NC/C(=N/NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccc(F)c1.
What is the InChIKey of methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate?
The InChIKey is GVANUMIHWNXVNJ-MYYYXRDXSA-N. The full InChI is InChI=1S/C18H16F4N4O4/c1-29-17(28)23-10-15(11-3-2-4-12(19)9-11)25-26-16(27)24-13-5-7-14(8-6-13)30-18(20,21)22/h2-9H,10H2,1H3,(H,23,28)(H2,24,26,27)/b25-15-.
What are the key properties of methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate?
methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate has a molecular weight of 428.34 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate is sourced from PubChem (CID 134104383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).