3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea

C19H16ClF3N4O2 — CID 140894641

IUPAC3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea
SMILESO=C(NCCCl)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1
InChIInChI=1S/C19H16ClF3N4O2/c20-8-9-24-19(28)27(14-4-2-1-3-5-14)11-13-7-6-12(10-15(13)21)17-25-26-18(29-17)16(22)23/h1-7,10,16H,8-9,11H2,(H,24,28)
InChIKeyCSMYUQLJHRRBEO-UHFFFAOYSA-N
MW424.81 g/mol
LogP4.77
Rot. Bonds7

About 3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea

3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea (PubChem CID 140894641) has the molecular formula C19H16ClF3N4O2 and a molecular weight of 424.81 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea
PubChem CID140894641
Molecular FormulaC19H16ClF3N4O2
Molecular Weight424.81 g/mol
Exact Mass424.09
IUPAC Name3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea
SMILESO=C(NCCCl)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1
InChIInChI=1S/C19H16ClF3N4O2/c20-8-9-24-19(28)27(14-4-2-1-3-5-14)11-13-7-6-12(10-15(13)21)17-25-26-18(29-17)16(22)23/h1-7,10,16H,8-9,11H2,(H,24,28)
InChIKeyCSMYUQLJHRRBEO-UHFFFAOYSA-N
XLogP4.77
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]urea
CID 140894065
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylhydroxylamine
CID 126545799
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide
CID 140894217
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide
CID 171513953
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethyl-4-fluoro-N-phenylpiperidine-4-carboxamide
CID 156891786
[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl] 3-fluoroazetidine-1-carboxylate
CID 175846192
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-(3-phenylphenyl)piperazine-1-carboxamide
CID 140894014
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-formylimino-N-phenyl-1,4-thiazinane-4-carboxamide;methoxymethane
CID 171513894
N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-morpholin-4-ylacetamide
CID 126544353
tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride
CID 157408286
N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-piperazin-1-ylacetamide
CID 126544959
N-(4-chlorophenyl)-N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(4-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]morpholine-4-carboxamide
CID 160669247

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea?
The IUPAC name of 3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea (CID 140894641) is 3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea.
What is the SMILES notation for 3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea?
The canonical SMILES for 3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea is O=C(NCCCl)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1.
What is the InChIKey of 3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea?
The InChIKey is CSMYUQLJHRRBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2/c20-8-9-24-19(28)27(14-4-2-1-3-5-14)11-13-7-6-12(10-15(13)21)17-25-26-18(29-17)16(22)23/h1-7,10,16H,8-9,11H2,(H,24,28).
What are the key properties of 3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea?
3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea has a molecular weight of 424.81 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-phenylurea is sourced from PubChem (CID 140894641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).