4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine

C18H18F3N7 — CID 133363780

IUPAC4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
SMILESCc1nc(C2CCCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)C2)n[nH]1
InChIInChI=1S/C18H18F3N7/c1-11-23-17(27-26-11)13-3-2-8-28(10-13)15-9-14(18(19,20)21)24-16(25-15)12-4-6-22-7-5-12/h4-7,9,13H,2-3,8,10H2,1H3,(H,23,26,27)
InChIKeyNKHKFTXLNACOBS-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.37
Rot. Bonds3

About 4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine

4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 133363780) has the molecular formula C18H18F3N7 and a molecular weight of 389.39 g/mol. Its IUPAC name is 4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
PubChem CID133363780
Molecular FormulaC18H18F3N7
Molecular Weight389.39 g/mol
Exact Mass389.16
IUPAC Name4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
SMILESCc1nc(C2CCCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)C2)n[nH]1
InChIInChI=1S/C18H18F3N7/c1-11-23-17(27-26-11)13-3-2-8-28(10-13)15-9-14(18(19,20)21)24-16(25-15)12-4-6-22-7-5-12/h4-7,9,13H,2-3,8,10H2,1H3,(H,23,26,27)
InChIKeyNKHKFTXLNACOBS-UHFFFAOYSA-N
XLogP3.37
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine (CID 133363780) is 4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine is Cc1nc(C2CCCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)C2)n[nH]1.
What is the InChIKey of 4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is NKHKFTXLNACOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7/c1-11-23-17(27-26-11)13-3-2-8-28(10-13)15-9-14(18(19,20)21)24-16(25-15)12-4-6-22-7-5-12/h4-7,9,13H,2-3,8,10H2,1H3,(H,23,26,27).
What are the key properties of 4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine?
4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 389.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 133363780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).