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

C20H22F3N7 — CID 133422902

IUPAC4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine
SMILESCC(C)n1cnnc1C1CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C20H22F3N7/c1-13(2)30-12-25-28-19(30)14-5-8-29(9-6-14)17-10-16(20(21,22)23)26-18(27-17)15-4-3-7-24-11-15/h3-4,7,10-14H,5-6,8-9H2,1-2H3
InChIKeySWEUTWGBYQYLSR-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.11
Rot. Bonds4

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

4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 133422902) has the molecular formula C20H22F3N7 and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine
PubChem CID133422902
Molecular FormulaC20H22F3N7
Molecular Weight417.44 g/mol
Exact Mass417.19
IUPAC Name4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine
SMILESCC(C)n1cnnc1C1CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C20H22F3N7/c1-13(2)30-12-25-28-19(30)14-5-8-29(9-6-14)17-10-16(20(21,22)23)26-18(27-17)15-4-3-7-24-11-15/h3-4,7,10-14H,5-6,8-9H2,1-2H3
InChIKeySWEUTWGBYQYLSR-UHFFFAOYSA-N
XLogP4.11
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
CID 122048560
4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine
CID 133336067
4-(4-phenylpiperidin-1-yl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
CID 133329913
1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192620
(3R)-3-methyl-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]morpholine
CID 95629224
6-pyridin-3-yl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126913152
1-methyl-2-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 133343923
6-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 122054672
2-[1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]propan-1-ol
CID 167789936
3-[2-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 133325247
2-pyridin-4-yl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 133318191
(3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol
CID 156866330

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine (CID 133422902) is 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine is CC(C)n1cnnc1C1CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CC1.
What is the InChIKey of 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is SWEUTWGBYQYLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7/c1-13(2)30-12-25-28-19(30)14-5-8-29(9-6-14)17-10-16(20(21,22)23)26-18(27-17)15-4-3-7-24-11-15/h3-4,7,10-14H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine?
4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 417.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 133422902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).