2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine

C19H19F3N6 — CID 67360221

IUPAC2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine
SMILESFC(F)(F)CN1CCC(c2nc(-c3cnc(-c4ccccc4)nc3)n[nH]2)CC1
InChIInChI=1S/C19H19F3N6/c20-19(21,22)12-28-8-6-14(7-9-28)17-25-18(27-26-17)15-10-23-16(24-11-15)13-4-2-1-3-5-13/h1-5,10-11,14H,6-9,12H2,(H,25,26,27)
InChIKeyCGIYJQIFKRBFSO-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.67
Rot. Bonds4

About 2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine

2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine (PubChem CID 67360221) has the molecular formula C19H19F3N6 and a molecular weight of 388.40 g/mol. Its IUPAC name is 2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine.

Molecular Properties

Compound Name2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine
PubChem CID67360221
Molecular FormulaC19H19F3N6
Molecular Weight388.40 g/mol
Exact Mass388.16
IUPAC Name2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine
SMILESFC(F)(F)CN1CCC(c2nc(-c3cnc(-c4ccccc4)nc3)n[nH]2)CC1
InChIInChI=1S/C19H19F3N6/c20-19(21,22)12-28-8-6-14(7-9-28)17-25-18(27-26-17)15-10-23-16(24-11-15)13-4-2-1-3-5-13/h1-5,10-11,14H,6-9,12H2,(H,25,26,27)
InChIKeyCGIYJQIFKRBFSO-UHFFFAOYSA-N
XLogP3.67
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine?
The IUPAC name of 2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine (CID 67360221) is 2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine.
What is the SMILES notation for 2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine?
The canonical SMILES for 2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine is FC(F)(F)CN1CCC(c2nc(-c3cnc(-c4ccccc4)nc3)n[nH]2)CC1.
What is the InChIKey of 2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine?
The InChIKey is CGIYJQIFKRBFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6/c20-19(21,22)12-28-8-6-14(7-9-28)17-25-18(27-26-17)15-10-23-16(24-11-15)13-4-2-1-3-5-13/h1-5,10-11,14H,6-9,12H2,(H,25,26,27).
What are the key properties of 2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine?
2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine has a molecular weight of 388.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyrimidine is sourced from PubChem (CID 67360221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).