2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile

C24H28F3N5O — CID 126539757

IUPAC2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1NCC1(N2CCN(Cc3ccccc3)CC2)CCOCC1
InChIInChI=1S/C24H28F3N5O/c25-24(26,27)21-7-6-20(16-28)22(30-21)29-18-23(8-14-33-15-9-23)32-12-10-31(11-13-32)17-19-4-2-1-3-5-19/h1-7H,8-15,17-18H2,(H,29,30)
InChIKeyMBPOOXWLDIWUAS-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.75
Rot. Bonds6

About 2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 126539757) has the molecular formula C24H28F3N5O and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID126539757
Molecular FormulaC24H28F3N5O
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1NCC1(N2CCN(Cc3ccccc3)CC2)CCOCC1
InChIInChI=1S/C24H28F3N5O/c25-24(26,27)21-7-6-20(16-28)22(30-21)29-18-23(8-14-33-15-9-23)32-12-10-31(11-13-32)17-19-4-2-1-3-5-19/h1-7H,8-15,17-18H2,(H,29,30)
InChIKeyMBPOOXWLDIWUAS-UHFFFAOYSA-N
XLogP3.75
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-6-(trifluoromethyl)pyridin-2-amine
CID 126539749
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 126539387
2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile
CID 126539205
2-[(1-hydroxycyclobutyl)methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 115629510
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide
CID 139462052
2-[(2-piperidin-1-ylphenyl)methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133439735
6-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methylamino]pyridine-2-carbonitrile
CID 126539207
[1-(4-benzylpiperazin-1-yl)cyclopropyl]methanol
CID 126508832
N'-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]prop-2-enimidamide
CID 145237535
2-(oxolan-2-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966425
2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 71503682
2-morpholin-4-yl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 10244167

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 126539757) is 2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)nc1NCC1(N2CCN(Cc3ccccc3)CC2)CCOCC1.
What is the InChIKey of 2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is MBPOOXWLDIWUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O/c25-24(26,27)21-7-6-20(16-28)22(30-21)29-18-23(8-14-33-15-9-23)32-12-10-31(11-13-32)17-19-4-2-1-3-5-19/h1-7H,8-15,17-18H2,(H,29,30).
What are the key properties of 2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 459.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 126539757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).