2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile

C26H25F3N4O3 — CID 67943896

IUPAC2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile
SMILESCCCCCN(Cc1ccc(-c2ccccc2C#N)cc1)c1nc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H25F3N4O3/c1-2-3-6-15-32(25-23(33(34)35)13-14-24(31-25)36-18-26(27,28)29)17-19-9-11-20(12-10-19)22-8-5-4-7-21(22)16-30/h4-5,7-14H,2-3,6,15,17-18H2,1H3
InChIKeyHEILJUANFIYIKX-UHFFFAOYSA-N
MW498.51 g/mol
LogP6.67
Rot. Bonds11

About 2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile

2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile (PubChem CID 67943896) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile
PubChem CID67943896
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile
SMILESCCCCCN(Cc1ccc(-c2ccccc2C#N)cc1)c1nc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H25F3N4O3/c1-2-3-6-15-32(25-23(33(34)35)13-14-24(31-25)36-18-26(27,28)29)17-19-9-11-20(12-10-19)22-8-5-4-7-21(22)16-30/h4-5,7-14H,2-3,6,15,17-18H2,1H3
InChIKeyHEILJUANFIYIKX-UHFFFAOYSA-N
XLogP6.67
TPSA92.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile (CID 67943896) is 2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile is CCCCCN(Cc1ccc(-c2ccccc2C#N)cc1)c1nc(OCC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile?
The InChIKey is HEILJUANFIYIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-2-3-6-15-32(25-23(33(34)35)13-14-24(31-25)36-18-26(27,28)29)17-19-9-11-20(12-10-19)22-8-5-4-7-21(22)16-30/h4-5,7-14H,2-3,6,15,17-18H2,1H3.
What are the key properties of 2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile?
2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile has a molecular weight of 498.51 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-pentylamino]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67943896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).