1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C15H18F3N7O — CID 70730518

IUPAC1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1cc(C(F)(F)F)nc(N2CCN(C(=O)CCn3cncn3)CC2)n1
InChIInChI=1S/C15H18F3N7O/c1-11-8-12(15(16,17)18)22-14(21-11)24-6-4-23(5-7-24)13(26)2-3-25-10-19-9-20-25/h8-10H,2-7H2,1H3
InChIKeyLSZQUCFLAMBLJG-UHFFFAOYSA-N
MW369.35 g/mol
LogP1.13
Rot. Bonds4

About 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 70730518) has the molecular formula C15H18F3N7O and a molecular weight of 369.35 g/mol. Its IUPAC name is 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID70730518
Molecular FormulaC15H18F3N7O
Molecular Weight369.35 g/mol
Exact Mass369.15
IUPAC Name1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1cc(C(F)(F)F)nc(N2CCN(C(=O)CCn3cncn3)CC2)n1
InChIInChI=1S/C15H18F3N7O/c1-11-8-12(15(16,17)18)22-14(21-11)24-6-4-23(5-7-24)13(26)2-3-25-10-19-9-20-25/h8-10H,2-7H2,1H3
InChIKeyLSZQUCFLAMBLJG-UHFFFAOYSA-N
XLogP1.13
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 70730518) is 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is Cc1cc(C(F)(F)F)nc(N2CCN(C(=O)CCn3cncn3)CC2)n1.
What is the InChIKey of 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is LSZQUCFLAMBLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N7O/c1-11-8-12(15(16,17)18)22-14(21-11)24-6-4-23(5-7-24)13(26)2-3-25-10-19-9-20-25/h8-10H,2-7H2,1H3.
What are the key properties of 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 369.35 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 70730518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).