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

C17H26F3N5O — CID 56879401

IUPAC1-(4-propan-2-ylpiperazin-1-yl)-3-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]propan-1-one
SMILESCC(C)N1CCN(C(=O)CCNc2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C17H26F3N5O/c1-13(2)24-9-11-25(12-10-24)15(26)5-8-22-16-21-7-4-14(23-16)3-6-17(18,19)20/h4,7,13H,3,5-6,8-12H2,1-2H3,(H,21,22,23)
InChIKeyUEHABJAPRABRAK-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.33
Rot. Bonds7

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

1-(4-propan-2-ylpiperazin-1-yl)-3-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]propan-1-one (PubChem CID 56879401) has the molecular formula C17H26F3N5O and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-(4-propan-2-ylpiperazin-1-yl)-3-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]propan-1-one.

Molecular Properties

Compound Name1-(4-propan-2-ylpiperazin-1-yl)-3-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]propan-1-one
PubChem CID56879401
Molecular FormulaC17H26F3N5O
Molecular Weight373.42 g/mol
Exact Mass373.21
IUPAC Name1-(4-propan-2-ylpiperazin-1-yl)-3-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]propan-1-one
SMILESCC(C)N1CCN(C(=O)CCNc2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C17H26F3N5O/c1-13(2)24-9-11-25(12-10-24)15(26)5-8-22-16-21-7-4-14(23-16)3-6-17(18,19)20/h4,7,13H,3,5-6,8-12H2,1-2H3,(H,21,22,23)
InChIKeyUEHABJAPRABRAK-UHFFFAOYSA-N
XLogP2.33
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 2796053
1-Cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea
CID 2810981
cis-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 56864169
N-Ethyl-N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]pyrrolidin-3-YL}acetamide
CID 56865162
N-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
CID 56868588
N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56870118
N-(2-{[4-(3,3,3-Trifluoropropyl)pyrimidin-2-YL]amino}ethyl)acetamide
CID 56917547
1-[3-(3,5-Dimethylpyrazol-1-yl)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 72142623
N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-4-(1-piperidinyl)butanamide
CID 72873319
3-Ethyl-4-(4-methylpyrimidin-2-yl)piperazin-2-one
CID 75379310
1-[4-[2-(Pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95815234
1-[4-[[6-(Pyrimidin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]propan-1-one
CID 95822385

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylpiperazin-1-yl)-3-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]propan-1-one?
The IUPAC name of 1-(4-propan-2-ylpiperazin-1-yl)-3-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]propan-1-one (CID 56879401) is 1-(4-propan-2-ylpiperazin-1-yl)-3-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]propan-1-one.
What is the SMILES notation for 1-(4-propan-2-ylpiperazin-1-yl)-3-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]propan-1-one?
The canonical SMILES for 1-(4-propan-2-ylpiperazin-1-yl)-3-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]propan-1-one is CC(C)N1CCN(C(=O)CCNc2nccc(CCC(F)(F)F)n2)CC1.
What is the InChIKey of 1-(4-propan-2-ylpiperazin-1-yl)-3-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]propan-1-one?
The InChIKey is UEHABJAPRABRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O/c1-13(2)24-9-11-25(12-10-24)15(26)5-8-22-16-21-7-4-14(23-16)3-6-17(18,19)20/h4,7,13H,3,5-6,8-12H2,1-2H3,(H,21,22,23).
What are the key properties of 1-(4-propan-2-ylpiperazin-1-yl)-3-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]propan-1-one?
1-(4-propan-2-ylpiperazin-1-yl)-3-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]propan-1-one has a molecular weight of 373.42 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylpiperazin-1-yl)-3-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]propan-1-one is sourced from PubChem (CID 56879401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).