1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride

C32H39ClF3N3O — CID 67187579

IUPAC1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride
SMILESCCCCCCCCCCCc1noc(-c2ccc(CNCc3ccc(C(F)(F)F)cc3)c3ccccc23)n1.Cl
InChIInChI=1S/C32H38F3N3O.ClH/c1-2-3-4-5-6-7-8-9-10-15-30-37-31(39-38-30)29-21-18-25(27-13-11-12-14-28(27)29)23-36-22-24-16-19-26(20-17-24)32(33,34)35;/h11-14,16-21,36H,2-10,15,22-23H2,1H3;1H
InChIKeyWDTIXJVIZDDXPB-UHFFFAOYSA-N
MW574.13 g/mol
LogP9.69
Rot. Bonds15

About 1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride

1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride (PubChem CID 67187579) has the molecular formula C32H39ClF3N3O and a molecular weight of 574.13 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride
PubChem CID67187579
Molecular FormulaC32H39ClF3N3O
Molecular Weight574.13 g/mol
Exact Mass573.27
IUPAC Name1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride
SMILESCCCCCCCCCCCc1noc(-c2ccc(CNCc3ccc(C(F)(F)F)cc3)c3ccccc23)n1.Cl
InChIInChI=1S/C32H38F3N3O.ClH/c1-2-3-4-5-6-7-8-9-10-15-30-37-31(39-38-30)29-21-18-25(27-13-11-12-14-28(27)29)23-36-22-24-16-19-26(20-17-24)32(33,34)35;/h11-14,16-21,36H,2-10,15,22-23H2,1H3;1H
InChIKeyWDTIXJVIZDDXPB-UHFFFAOYSA-N
XLogP9.69
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.13
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride (CID 67187579) is 1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride is CCCCCCCCCCCc1noc(-c2ccc(CNCc3ccc(C(F)(F)F)cc3)c3ccccc23)n1.Cl.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride?
The InChIKey is WDTIXJVIZDDXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O.ClH/c1-2-3-4-5-6-7-8-9-10-15-30-37-31(39-38-30)29-21-18-25(27-13-11-12-14-28(27)29)23-36-22-24-16-19-26(20-17-24)32(33,34)35;/h11-14,16-21,36H,2-10,15,22-23H2,1H3;1H.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride?
1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride has a molecular weight of 574.13 g/mol, XLogP of 9.69, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-N-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)naphthalen-1-yl]methyl]methanamine;hydrochloride is sourced from PubChem (CID 67187579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).