4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C19H20F3N5 — CID 171334575

IUPAC4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(N(C)C2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)ncn1
InChIInChI=1S/C19H20F3N5/c1-13-9-18(25-12-24-13)26(2)15-5-7-27(8-6-15)16-4-3-14(11-23)17(10-16)19(20,21)22/h3-4,9-10,12,15H,5-8H2,1-2H3
InChIKeyBWIBLXROIKGMIW-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.78
Rot. Bonds3

About 4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 171334575) has the molecular formula C19H20F3N5 and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID171334575
Molecular FormulaC19H20F3N5
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(N(C)C2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)ncn1
InChIInChI=1S/C19H20F3N5/c1-13-9-18(25-12-24-13)26(2)15-5-7-27(8-6-15)16-4-3-14(11-23)17(10-16)19(20,21)22/h3-4,9-10,12,15H,5-8H2,1-2H3
InChIKeyBWIBLXROIKGMIW-UHFFFAOYSA-N
XLogP3.78
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171996899
4-[3-[[4-(dimethylamino)pyrimidin-2-yl]-methylamino]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171999500
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
2-[3-[methyl-(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]quinoline-3-carbonitrile
CID 171997362
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 133396140
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
2-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122062329
4-[4-[6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]oxypiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 90075684
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985

Frequently Asked Questions

What is the IUPAC name of 4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 171334575) is 4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1cc(N(C)C2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)ncn1.
What is the InChIKey of 4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BWIBLXROIKGMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5/c1-13-9-18(25-12-24-13)26(2)15-5-7-27(8-6-15)16-4-3-14(11-23)17(10-16)19(20,21)22/h3-4,9-10,12,15H,5-8H2,1-2H3.
What are the key properties of 4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 375.40 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171334575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).