4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C18H22F3N3 — CID 133396140

IUPAC4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1CCCN1C1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22F3N3/c1-13-3-2-8-24(13)15-6-9-23(10-7-15)16-5-4-14(12-22)17(11-16)18(19,20)21/h4-5,11,13,15H,2-3,6-10H2,1H3
InChIKeyJVPGBCZWQBKGJI-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.03
Rot. Bonds2

About 4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 133396140) has the molecular formula C18H22F3N3 and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID133396140
Molecular FormulaC18H22F3N3
Molecular Weight337.39 g/mol
Exact Mass337.18
IUPAC Name4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1CCCN1C1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22F3N3/c1-13-3-2-8-24(13)15-6-9-23(10-7-15)16-5-4-14(12-22)17(11-16)18(19,20)21/h4-5,11,13,15H,2-3,6-10H2,1H3
InChIKeyJVPGBCZWQBKGJI-UHFFFAOYSA-N
XLogP4.03
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992767
2-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122062329
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 103739592
4-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171334575

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 133396140) is 4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1CCCN1C1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JVPGBCZWQBKGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3/c1-13-3-2-8-24(13)15-6-9-23(10-7-15)16-5-4-14(12-22)17(11-16)18(19,20)21/h4-5,11,13,15H,2-3,6-10H2,1H3.
What are the key properties of 4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 337.39 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133396140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).