2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one

C17H25F3N4O — CID 56862777

IUPAC2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(CNc2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C17H25F3N4O/c1-12(2)15(25)24-9-5-13(6-10-24)11-22-16-21-8-4-14(23-16)3-7-17(18,19)20/h4,8,12-13H,3,5-7,9-11H2,1-2H3,(H,21,22,23)
InChIKeyMXUNAYBARKOMFI-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.28
Rot. Bonds6

About 2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one

2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one (PubChem CID 56862777) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one
PubChem CID56862777
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(CNc2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C17H25F3N4O/c1-12(2)15(25)24-9-5-13(6-10-24)11-22-16-21-8-4-14(23-16)3-7-17(18,19)20/h4,8,12-13H,3,5-7,9-11H2,1-2H3,(H,21,22,23)
InChIKeyMXUNAYBARKOMFI-UHFFFAOYSA-N
XLogP3.28
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222
N-butyl-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223312
1-(4-Methyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid cycloheptylamide
CID 646431
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid propylamide
CID 655911
1-[3-[2-(3-Fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 53140082
4-(1-butyrylpiperidin-3-yl)-N-(3-fluorophenyl)pyrimidin-2-amine
CID 53140086
8-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 56870612
N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56877238
1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 2777795
1-(4-Methyl-2-pyrimidinyl)-4-piperidinecarboxamide
CID 91406466
4-(Piperidin-4-yl)pyrimidine
CID 17894842
4-(Piperidin-3-yl)pyrimidin-2-amine
CID 61727251

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one (CID 56862777) is 2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC(CNc2nccc(CCC(F)(F)F)n2)CC1.
What is the InChIKey of 2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is MXUNAYBARKOMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-12(2)15(25)24-9-5-13(6-10-24)11-22-16-21-8-4-14(23-16)3-7-17(18,19)20/h4,8,12-13H,3,5-7,9-11H2,1-2H3,(H,21,22,23).
What are the key properties of 2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 358.41 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 56862777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).