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

C22H19F6N3O2 — CID 89343817

IUPAC4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]-2-(trifluoromethyl)benzonitrile
SMILESCCCc1c(OCCCNc2ccc(C#N)c(C(F)(F)F)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H19F6N3O2/c1-2-4-15-18(8-7-16-19(15)33-31-20(16)22(26,27)28)32-10-3-9-30-14-6-5-13(12-29)17(11-14)21(23,24)25/h5-8,11,30H,2-4,9-10H2,1H3
InChIKeyQKUHURVQGMIBHB-UHFFFAOYSA-N
MW471.40 g/mol
LogP6.57
Rot. Bonds8

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

4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 89343817) has the molecular formula C22H19F6N3O2 and a molecular weight of 471.40 g/mol. Its IUPAC name is 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID89343817
Molecular FormulaC22H19F6N3O2
Molecular Weight471.40 g/mol
Exact Mass471.14
IUPAC Name4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]-2-(trifluoromethyl)benzonitrile
SMILESCCCc1c(OCCCNc2ccc(C#N)c(C(F)(F)F)c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H19F6N3O2/c1-2-4-15-18(8-7-16-19(15)33-31-20(16)22(26,27)28)32-10-3-9-30-14-6-5-13(12-29)17(11-14)21(23,24)25/h5-8,11,30H,2-4,9-10H2,1H3
InChIKeyQKUHURVQGMIBHB-UHFFFAOYSA-N
XLogP6.57
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 56.57
H-Bond Donors ≤ 51
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-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]-2-(trifluoromethyl)benzonitrile (CID 89343817) is 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]-2-(trifluoromethyl)benzonitrile is CCCc1c(OCCCNc2ccc(C#N)c(C(F)(F)F)c2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QKUHURVQGMIBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O2/c1-2-4-15-18(8-7-16-19(15)33-31-20(16)22(26,27)28)32-10-3-9-30-14-6-5-13(12-29)17(11-14)21(23,24)25/h5-8,11,30H,2-4,9-10H2,1H3.
What are the key properties of 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]-2-(trifluoromethyl)benzonitrile?
4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 471.40 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 89343817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).