1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+)

C20H20F4N4O3Os — CID 147862941

IUPAC1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+)
SMILES[CH2-]CN(C[CH2-])C(=O)N(Cc1ccc(C(=O)NN)cc1F)c1cccc(OC(F)(F)F)c1.[Os+2]
InChIInChI=1S/C20H20F4N4O3.Os/c1-3-27(4-2)19(30)28(15-6-5-7-16(11-15)31-20(22,23)24)12-14-9-8-13(10-17(14)21)18(29)26-25;/h5-11H,1-4,12,25H2,(H,26,29);/q-2;+2
InChIKeyWJKROHWKFCSETF-UHFFFAOYSA-N
MW630.63 g/mol
LogP3.42
Rot. Bonds7

About 1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+)

1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+) (PubChem CID 147862941) has the molecular formula C20H20F4N4O3Os and a molecular weight of 630.63 g/mol. Its IUPAC name is 1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+).

Molecular Properties

Compound Name1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+)
PubChem CID147862941
Molecular FormulaC20H20F4N4O3Os
Molecular Weight630.63 g/mol
Exact Mass632.11
IUPAC Name1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+)
SMILES[CH2-]CN(C[CH2-])C(=O)N(Cc1ccc(C(=O)NN)cc1F)c1cccc(OC(F)(F)F)c1.[Os+2]
InChIInChI=1S/C20H20F4N4O3.Os/c1-3-27(4-2)19(30)28(15-6-5-7-16(11-15)31-20(22,23)24)12-14-9-8-13(10-17(14)21)18(29)26-25;/h5-11H,1-4,12,25H2,(H,26,29);/q-2;+2
InChIKeyWJKROHWKFCSETF-UHFFFAOYSA-N
XLogP3.42
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.63
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)acetamide
CID 126544337
N-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140895144
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)morpholine-4-carboxamide
CID 140894938
1-tert-butyl-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpiperidine-4-carboxamide
CID 162219998
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
CID 170591379
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
CID 154989760
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-[3-(furan-3-yl)phenyl]-4-methylpiperazine-1-carboxamide
CID 140894209
3-fluoro-N-[[2-fluoro-4-(1-hydrazinylethenyl)phenyl]methyl]-N-prop-1-en-2-ylaniline
CID 145239497
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(4-methoxyphenyl)thiomorpholine-4-carboxamide
CID 172820030
tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 140894904

Frequently Asked Questions

What is the IUPAC name of 1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+)?
The IUPAC name of 1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+) (CID 147862941) is 1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+).
What is the SMILES notation for 1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+)?
The canonical SMILES for 1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+) is [CH2-]CN(C[CH2-])C(=O)N(Cc1ccc(C(=O)NN)cc1F)c1cccc(OC(F)(F)F)c1.[Os+2].
What is the InChIKey of 1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+)?
The InChIKey is WJKROHWKFCSETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O3.Os/c1-3-27(4-2)19(30)28(15-6-5-7-16(11-15)31-20(22,23)24)12-14-9-8-13(10-17(14)21)18(29)26-25;/h5-11H,1-4,12,25H2,(H,26,29);/q-2;+2.
What are the key properties of 1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+)?
1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+) has a molecular weight of 630.63 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(ethyl)-3-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]urea;osmium(2+) is sourced from PubChem (CID 147862941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).