4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile

C23H21F6N3O2 — CID 89343816

IUPAC4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCCCc1c(OCCCN(C)c2ccc(C#N)c(C(F)(F)F)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H21F6N3O2/c1-3-5-16-19(9-8-17-20(16)34-31-21(17)23(27,28)29)33-11-4-10-32(2)15-7-6-14(13-30)18(12-15)22(24,25)26/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyOHNZIZYSMKPQFN-UHFFFAOYSA-N
MW485.43 g/mol
LogP6.59
Rot. Bonds8

About 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile

4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 89343816) has the molecular formula C23H21F6N3O2 and a molecular weight of 485.43 g/mol. Its IUPAC name is 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID89343816
Molecular FormulaC23H21F6N3O2
Molecular Weight485.43 g/mol
Exact Mass485.15
IUPAC Name4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCCCc1c(OCCCN(C)c2ccc(C#N)c(C(F)(F)F)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H21F6N3O2/c1-3-5-16-19(9-8-17-20(16)34-31-21(17)23(27,28)29)33-11-4-10-32(2)15-7-6-14(13-30)18(12-15)22(24,25)26/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyOHNZIZYSMKPQFN-UHFFFAOYSA-N
XLogP6.59
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 56.59
H-Bond Donors ≤ 50
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 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile (CID 89343816) is 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile is CCCc1c(OCCCN(C)c2ccc(C#N)c(C(F)(F)F)c2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OHNZIZYSMKPQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O2/c1-3-5-16-19(9-8-17-20(16)34-31-21(17)23(27,28)29)33-11-4-10-32(2)15-7-6-14(13-30)18(12-15)22(24,25)26/h6-9,12H,3-5,10-11H2,1-2H3.
What are the key properties of 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 485.43 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 89343816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).