2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

C15H19F3N6 — CID 56880880

IUPAC2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
SMILESCn1cnnc1C1CCN(c2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3N6/c1-23-10-20-22-13(23)11-4-8-24(9-5-11)14-19-7-3-12(21-14)2-6-15(16,17)18/h3,7,10-11H,2,4-6,8-9H2,1H3
InChIKeyNKHGEJGYRPDASB-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.48
Rot. Bonds4

About 2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine (PubChem CID 56880880) has the molecular formula C15H19F3N6 and a molecular weight of 340.35 g/mol. Its IUPAC name is 2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
PubChem CID56880880
Molecular FormulaC15H19F3N6
Molecular Weight340.35 g/mol
Exact Mass340.16
IUPAC Name2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
SMILESCn1cnnc1C1CCN(c2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3N6/c1-23-10-20-22-13(23)11-4-8-24(9-5-11)14-19-7-3-12(21-14)2-6-15(16,17)18/h3,7,10-11H,2,4-6,8-9H2,1H3
InChIKeyNKHGEJGYRPDASB-UHFFFAOYSA-N
XLogP2.48
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Propan-2-yl)pyrazolo(1,5-a)pyrimidine
CID 59747998
N-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56701956
N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-methyl-6-piperidin-4-ylpyrimidin-4-amine
CID 56707674
4-cyclopentyl-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine
CID 56872011
4-cyclopentyl-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpyrimidin-2-amine
CID 56878036
7-[(3S)-3-fluoro-1-pyrrolidinyl]-5-isopropylpyrazolo[1,5-a]pyrimidine
CID 56884125
5-Isopropyl-7-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}pyrazolo[1,5-a]pyrimidine
CID 56891319
5-isopropyl-7-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}pyrazolo[1,5-a]pyrimidine
CID 56895804
2-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56910428
4-Propyl-6-pyrazol-1-ylpyrimidine
CID 63811964
2-[3-(4-Cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyrimidine
CID 84596266
N,N-dimethyl-1-[2-methyl-7-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanamine
CID 95815226

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
The IUPAC name of 2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine (CID 56880880) is 2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine.
What is the SMILES notation for 2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
The canonical SMILES for 2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine is Cn1cnnc1C1CCN(c2nccc(CCC(F)(F)F)n2)CC1.
What is the InChIKey of 2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
The InChIKey is NKHGEJGYRPDASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6/c1-23-10-20-22-13(23)11-4-8-24(9-5-11)14-19-7-3-12(21-14)2-6-15(16,17)18/h3,7,10-11H,2,4-6,8-9H2,1H3.
What are the key properties of 2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine?
2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine has a molecular weight of 340.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine is sourced from PubChem (CID 56880880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).