methyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide

C19H16F3N5O — CID 147374188

IUPACmethyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide
SMILESCC(c1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1)N(C)C#N
InChIInChI=1S/C19H16F3N5O/c1-12(27(2)11-23)17-25-26-18(28-17)15-5-3-4-6-16(15)24-14-9-7-13(8-10-14)19(20,21)22/h3-10,12,24H,1-2H3
InChIKeyDJRQHQROTHXEPB-UHFFFAOYSA-N
MW387.37 g/mol
LogP4.97
Rot. Bonds5

About methyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide

methyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide (PubChem CID 147374188) has the molecular formula C19H16F3N5O and a molecular weight of 387.37 g/mol. Its IUPAC name is methyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide.

Molecular Properties

Compound Namemethyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide
PubChem CID147374188
Molecular FormulaC19H16F3N5O
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Namemethyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide
SMILESCC(c1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1)N(C)C#N
InChIInChI=1S/C19H16F3N5O/c1-12(27(2)11-23)17-25-26-18(28-17)15-5-3-4-6-16(15)24-14-9-7-13(8-10-14)19(20,21)22/h3-10,12,24H,1-2H3
InChIKeyDJRQHQROTHXEPB-UHFFFAOYSA-N
XLogP4.97
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide?
The IUPAC name of methyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide (CID 147374188) is methyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide.
What is the SMILES notation for methyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide?
The canonical SMILES for methyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide is CC(c1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1)N(C)C#N.
What is the InChIKey of methyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide?
The InChIKey is DJRQHQROTHXEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O/c1-12(27(2)11-23)17-25-26-18(28-17)15-5-3-4-6-16(15)24-14-9-7-13(8-10-14)19(20,21)22/h3-10,12,24H,1-2H3.
What are the key properties of methyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide?
methyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide has a molecular weight of 387.37 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]cyanamide is sourced from PubChem (CID 147374188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).