1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C15H19F6N5O — CID 133346984

IUPAC1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCN(C)c1cc(C(F)(F)F)nc(NCC2CCN(C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C15H19F6N5O/c1-25(2)11-7-10(14(16,17)18)23-13(24-11)22-8-9-3-5-26(6-4-9)12(27)15(19,20)21/h7,9H,3-6,8H2,1-2H3,(H,22,23,24)
InChIKeyBKAQGOXLUTZXPV-UHFFFAOYSA-N
MW399.34 g/mol
LogP2.77
Rot. Bonds4

About 1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 133346984) has the molecular formula C15H19F6N5O and a molecular weight of 399.34 g/mol. Its IUPAC name is 1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID133346984
Molecular FormulaC15H19F6N5O
Molecular Weight399.34 g/mol
Exact Mass399.15
IUPAC Name1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCN(C)c1cc(C(F)(F)F)nc(NCC2CCN(C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C15H19F6N5O/c1-25(2)11-7-10(14(16,17)18)23-13(24-11)22-8-9-3-5-26(6-4-9)12(27)15(19,20)21/h7,9H,3-6,8H2,1-2H3,(H,22,23,24)
InChIKeyBKAQGOXLUTZXPV-UHFFFAOYSA-N
XLogP2.77
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 133346984) is 1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is CN(C)c1cc(C(F)(F)F)nc(NCC2CCN(C(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of 1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is BKAQGOXLUTZXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F6N5O/c1-25(2)11-7-10(14(16,17)18)23-13(24-11)22-8-9-3-5-26(6-4-9)12(27)15(19,20)21/h7,9H,3-6,8H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 399.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 133346984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).