N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

C19H18F3N5O — CID 138687178

IUPACN-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
SMILESFC(F)(F)c1nc(-c2ccc(CNC3CCCNc4ccccc43)nc2)no1
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)18-26-17(27-28-18)12-7-8-13(24-10-12)11-25-16-6-3-9-23-15-5-2-1-4-14(15)16/h1-2,4-5,7-8,10,16,23,25H,3,6,9,11H2
InChIKeyZDADRUQXAJNLEZ-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.19
Rot. Bonds4

About N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (PubChem CID 138687178) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.

Molecular Properties

Compound NameN-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
PubChem CID138687178
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC NameN-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
SMILESFC(F)(F)c1nc(-c2ccc(CNC3CCCNc4ccccc43)nc2)no1
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)18-26-17(27-28-18)12-7-8-13(24-10-12)11-25-16-6-3-9-23-15-5-2-1-4-14(15)16/h1-2,4-5,7-8,10,16,23,25H,3,6,9,11H2
InChIKeyZDADRUQXAJNLEZ-UHFFFAOYSA-N
XLogP4.19
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The IUPAC name of N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (CID 138687178) is N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.
What is the SMILES notation for N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The canonical SMILES for N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is FC(F)(F)c1nc(-c2ccc(CNC3CCCNc4ccccc43)nc2)no1.
What is the InChIKey of N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The InChIKey is ZDADRUQXAJNLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O/c20-19(21,22)18-26-17(27-28-18)12-7-8-13(24-10-12)11-25-16-6-3-9-23-15-5-2-1-4-14(15)16/h1-2,4-5,7-8,10,16,23,25H,3,6,9,11H2.
What are the key properties of N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine has a molecular weight of 389.38 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is sourced from PubChem (CID 138687178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).