(2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C17H18F3N5O3 — CID 91631567

IUPAC(2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)c(OC)n1
InChIInChI=1S/C17H18F3N5O3/c1-27-14-4-3-11(15(23-14)28-2)16(26)25-7-5-24(6-8-25)13-9-12(17(18,19)20)21-10-22-13/h3-4,9-10H,5-8H2,1-2H3
InChIKeyWRQXPIVSIBDNEC-UHFFFAOYSA-N
MW397.36 g/mol
LogP1.87
Rot. Bonds4

About (2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 91631567) has the molecular formula C17H18F3N5O3 and a molecular weight of 397.36 g/mol. Its IUPAC name is (2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID91631567
Molecular FormulaC17H18F3N5O3
Molecular Weight397.36 g/mol
Exact Mass397.14
IUPAC Name(2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)c(OC)n1
InChIInChI=1S/C17H18F3N5O3/c1-27-14-4-3-11(15(23-14)28-2)16(26)25-7-5-24(6-8-25)13-9-12(17(18,19)20)21-10-22-13/h3-4,9-10H,5-8H2,1-2H3
InChIKeyWRQXPIVSIBDNEC-UHFFFAOYSA-N
XLogP1.87
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-Ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4881950
N-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 71460109
N-(2-((4,6-dimethylpyrimidin-2-yl)(methyl)amino)ethyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)nicotinamide
CID 121416837
2-(2,2-difluoroethoxy)-N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]pyridine-3-carboxamide
CID 121416879
2-(2,2-difluoroethoxy)-N-(2-((4,6-dimethylpyrimidin-2-yl)(methyl)amino)ethyl)-N-ethylnicotinamide
CID 121427020
N-ethyl-N-[2-[[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-methylamino]ethyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 121427075
5-fluoro-N-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-methyl-3-pyridinyl]-2-methoxypyridine-3-carboxamide
CID 135349164
N-{4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-methylpyrimidin-5-yl}-2-methoxypyridine-3-carboxamide
CID 135349205
3-Pyridinecarboxamide, 6-amino-N-(2-(4-(6-methoxy-2-pyridinyl)-1-piperazinyl)ethyl)-, hydrate
CID 218413
N-[2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 71452907
US11377438, Example 143
CID 146525801
N-(2-((4,6-dimethylpyrimidin-2-yl)(methyl)amino)ethyl)-2-ethoxy-N-ethylnicotinamide
CID 121416827

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 91631567) is (2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)c(OC)n1.
What is the InChIKey of (2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is WRQXPIVSIBDNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O3/c1-27-14-4-3-11(15(23-14)28-2)16(26)25-7-5-24(6-8-25)13-9-12(17(18,19)20)21-10-22-13/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of (2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 397.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxy-3-pyridinyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 91631567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).