3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile

C19H17BrF3N3O — CID 157334450

IUPAC3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(NC2CCC(Oc3cncc(Br)c3)CC2)c1C(F)(F)F
InChIInChI=1S/C19H17BrF3N3O/c20-13-8-16(11-25-10-13)27-15-6-4-14(5-7-15)26-17-3-1-2-12(9-24)18(17)19(21,22)23/h1-3,8,10-11,14-15,26H,4-7H2
InChIKeyBFRCOYQSISKTKF-UHFFFAOYSA-N
MW440.26 g/mol
LogP5.54
Rot. Bonds4

About 3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile

3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 157334450) has the molecular formula C19H17BrF3N3O and a molecular weight of 440.26 g/mol. Its IUPAC name is 3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID157334450
Molecular FormulaC19H17BrF3N3O
Molecular Weight440.26 g/mol
Exact Mass439.05
IUPAC Name3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(NC2CCC(Oc3cncc(Br)c3)CC2)c1C(F)(F)F
InChIInChI=1S/C19H17BrF3N3O/c20-13-8-16(11-25-10-13)27-15-6-4-14(5-7-15)26-17-3-1-2-12(9-24)18(17)19(21,22)23/h1-3,8,10-11,14-15,26H,4-7H2
InChIKeyBFRCOYQSISKTKF-UHFFFAOYSA-N
XLogP5.54
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.26
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (CID 157334450) is 3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1cccc(NC2CCC(Oc3cncc(Br)c3)CC2)c1C(F)(F)F.
What is the InChIKey of 3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BFRCOYQSISKTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N3O/c20-13-8-16(11-25-10-13)27-15-6-4-14(5-7-15)26-17-3-1-2-12(9-24)18(17)19(21,22)23/h1-3,8,10-11,14-15,26H,4-7H2.
What are the key properties of 3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 440.26 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-bromo-3-pyridinyl)oxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 157334450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).