2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile

C25H22F4N4O — CID 156502293

IUPAC2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCOc1ccccc1-c1ncc(C2(N)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cc1F
InChIInChI=1S/C25H22F4N4O/c1-34-22-5-3-2-4-19(22)23-20(26)13-18(15-32-23)24(31)8-10-33(11-9-24)21-7-6-17(25(27,28)29)12-16(21)14-30/h2-7,12-13,15H,8-11,31H2,1H3
InChIKeyDLEBVBLVJAYENO-UHFFFAOYSA-N
MW470.47 g/mol
LogP5.24
Rot. Bonds4

About 2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile

2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 156502293) has the molecular formula C25H22F4N4O and a molecular weight of 470.47 g/mol. Its IUPAC name is 2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID156502293
Molecular FormulaC25H22F4N4O
Molecular Weight470.47 g/mol
Exact Mass470.17
IUPAC Name2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCOc1ccccc1-c1ncc(C2(N)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cc1F
InChIInChI=1S/C25H22F4N4O/c1-34-22-5-3-2-4-19(22)23-20(26)13-18(15-32-23)24(31)8-10-33(11-9-24)21-7-6-17(25(27,28)29)12-16(21)14-30/h2-7,12-13,15H,8-11,31H2,1H3
InChIKeyDLEBVBLVJAYENO-UHFFFAOYSA-N
XLogP5.24
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-5-fluoro-3-pyridinyl]-N-methanidylpiperidine-4-carboxamide;rubidium(1+)
CID 170576658
N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide
CID 156502211
2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 171327192
1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[2-(dimethylamino)ethyl]-4-[6-(2-ethoxyphenyl)-5-fluoro-3-pyridinyl]piperidine-4-carboxamide
CID 156502422
methyl 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxylate
CID 156502555
3-amino-N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]piperidin-4-yl]propanamide
CID 156502372
methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 156502622
1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-fluoro-6-(2-methoxy-3-pyridinyl)-3-pyridinyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
CID 156502340
2-(2-methoxyanilino)-5-(trifluoromethyl)benzonitrile
CID 43331039
2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile
CID 133480905
N-[1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]formamide
CID 156523552
N-(3-aminopropyl)-2-[4-[2-cyano-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 156736222

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 156502293) is 2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile is COc1ccccc1-c1ncc(C2(N)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cc1F.
What is the InChIKey of 2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is DLEBVBLVJAYENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O/c1-34-22-5-3-2-4-19(22)23-20(26)13-18(15-32-23)24(31)8-10-33(11-9-24)21-7-6-17(25(27,28)29)12-16(21)14-30/h2-7,12-13,15H,8-11,31H2,1H3.
What are the key properties of 2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 470.47 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-4-[5-fluoro-6-(2-methoxyphenyl)-3-pyridinyl]piperidin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156502293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).