2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

C15H22F3N3 — CID 59586032

IUPAC2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCC(C)CCC1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H22F3N3/c1-11(2)3-4-12-6-9-21(10-7-12)14-19-8-5-13(20-14)15(16,17)18/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3
InChIKeyHSZAWBHZOIEFPU-UHFFFAOYSA-N
MW301.36 g/mol
LogP4.15
Rot. Bonds4

About 2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 59586032) has the molecular formula C15H22F3N3 and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID59586032
Molecular FormulaC15H22F3N3
Molecular Weight301.36 g/mol
Exact Mass301.18
IUPAC Name2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCC(C)CCC1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H22F3N3/c1-11(2)3-4-12-6-9-21(10-7-12)14-19-8-5-13(20-14)15(16,17)18/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3
InChIKeyHSZAWBHZOIEFPU-UHFFFAOYSA-N
XLogP4.15
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 10750222
2-[1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]azepane-1-carboxamide
CID 53613848
N-{[4-(dimethylamino)-1-ethylpiperidin-4-yl]methyl}-4-methylpyrimidin-2-amine
CID 72912703
1-[(3aR,4R,7aS)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine
CID 95043512
9-Methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane
CID 97393770
9-Propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane
CID 97408789
4-Methyl-6-[3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]pyrimidine
CID 118740089
2-(2-Methylazetidinyl)-4-trifluoromethyl-pyrimidine
CID 175789284
1-(4-Trifluoromethylpyrimidin-2-yl)piperidin-4-ylamine
CID 2796122
1-{1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}propan-1-one
CID 56593014
2-(3-Methylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 133907881
N-(2,2,6,6-tetramethylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 24248968

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 59586032) is 2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine is CC(C)CCC1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is HSZAWBHZOIEFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3/c1-11(2)3-4-12-6-9-21(10-7-12)14-19-8-5-13(20-14)15(16,17)18/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of 2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 301.36 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 59586032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).