[1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate

C18H13ClF3N3O3 — CID 146469122

IUPAC[1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate
SMILESNC(=O)OC(Cc1nnco1)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1Cl
InChIInChI=1S/C18H13ClF3N3O3/c19-14-6-3-11(10-1-4-12(5-2-10)18(20,21)22)7-13(14)15(28-17(23)26)8-16-25-24-9-27-16/h1-7,9,15H,8H2,(H2,23,26)
InChIKeyPJMBHGINCWDQOS-UHFFFAOYSA-N
MW411.77 g/mol
LogP4.79
Rot. Bonds5

About [1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate

[1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate (PubChem CID 146469122) has the molecular formula C18H13ClF3N3O3 and a molecular weight of 411.77 g/mol. Its IUPAC name is [1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate.

Molecular Properties

Compound Name[1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate
PubChem CID146469122
Molecular FormulaC18H13ClF3N3O3
Molecular Weight411.77 g/mol
Exact Mass411.06
IUPAC Name[1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate
SMILESNC(=O)OC(Cc1nnco1)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1Cl
InChIInChI=1S/C18H13ClF3N3O3/c19-14-6-3-11(10-1-4-12(5-2-10)18(20,21)22)7-13(14)15(28-17(23)26)8-16-25-24-9-27-16/h1-7,9,15H,8H2,(H2,23,26)
InChIKeyPJMBHGINCWDQOS-UHFFFAOYSA-N
XLogP4.79
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.77
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[3-[4-Chloro-2-(trifluoromethyl)phenyl]phenyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] carbamate
CID 146469101
1-[2-Chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethanol
CID 146469115
[1-[5-(4-Chlorophenyl)-2-fluorophenyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] carbamate
CID 146469116
1-[2-Chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethanol
CID 146469126
[2-(5-Methyl-1,3,4-oxadiazol-2-yl)-1-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]ethyl] carbamate
CID 146469130
[1-[2-Fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] carbamate
CID 146469134
[1-[3-[2,4-Bis(trifluoromethyl)phenyl]phenyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] carbamate
CID 146469148
[1-[2-Chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] carbamate
CID 146469168
[2-(5-Methyl-1,3,4-oxadiazol-2-yl)-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl] carbamate
CID 146469184
[1-[3-(2-Chlorophenyl)phenyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] carbamate
CID 146469146
[1-[3-(3-Chlorophenyl)phenyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] carbamate
CID 146469167
[1-[3-(4-Chlorophenyl)phenyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] carbamate
CID 146469172

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate?
The IUPAC name of [1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate (CID 146469122) is [1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate.
What is the SMILES notation for [1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate?
The canonical SMILES for [1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate is NC(=O)OC(Cc1nnco1)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1Cl.
What is the InChIKey of [1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate?
The InChIKey is PJMBHGINCWDQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O3/c19-14-6-3-11(10-1-4-12(5-2-10)18(20,21)22)7-13(14)15(28-17(23)26)8-16-25-24-9-27-16/h1-7,9,15H,8H2,(H2,23,26).
What are the key properties of [1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate?
[1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate has a molecular weight of 411.77 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[4-(trifluoromethyl)phenyl]phenyl]-2-(1,3,4-oxadiazol-2-yl)ethyl] carbamate is sourced from PubChem (CID 146469122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).