2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline

C19H19F3N4O — CID 155211862

IUPAC2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCNCCCc1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C19H19F3N4O/c1-23-12-4-7-17-25-26-18(27-17)15-5-2-3-6-16(15)24-14-10-8-13(9-11-14)19(20,21)22/h2-3,5-6,8-11,23-24H,4,7,12H2,1H3
InChIKeyVNFUWQSAYNLFRK-UHFFFAOYSA-N
MW376.38 g/mol
LogP4.65
Rot. Bonds7

About 2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline

2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 155211862) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID155211862
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC Name2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCNCCCc1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C19H19F3N4O/c1-23-12-4-7-17-25-26-18(27-17)15-5-2-3-6-16(15)24-14-10-8-13(9-11-14)19(20,21)22/h2-3,5-6,8-11,23-24H,4,7,12H2,1H3
InChIKeyVNFUWQSAYNLFRK-UHFFFAOYSA-N
XLogP4.65
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline (CID 155211862) is 2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline is CNCCCc1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is VNFUWQSAYNLFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O/c1-23-12-4-7-17-25-26-18(27-17)15-5-2-3-6-16(15)24-14-10-8-13(9-11-14)19(20,21)22/h2-3,5-6,8-11,23-24H,4,7,12H2,1H3.
What are the key properties of 2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 376.38 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(methylamino)propyl]-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 155211862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).