3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one

C18H28F3N5O2 — CID 122546699

IUPAC3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
SMILESCN1CCN(C2CCN(C(=O)CC(O)c3nccn3CC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H28F3N5O2/c1-23-8-10-24(11-9-23)14-2-5-25(6-3-14)16(28)12-15(27)17-22-4-7-26(17)13-18(19,20)21/h4,7,14-15,27H,2-3,5-6,8-13H2,1H3
InChIKeyLKTLINFQZDZKOQ-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.11
Rot. Bonds5

About 3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one

3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one (PubChem CID 122546699) has the molecular formula C18H28F3N5O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
PubChem CID122546699
Molecular FormulaC18H28F3N5O2
Molecular Weight403.45 g/mol
Exact Mass403.22
IUPAC Name3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
SMILESCN1CCN(C2CCN(C(=O)CC(O)c3nccn3CC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H28F3N5O2/c1-23-8-10-24(11-9-23)14-2-5-25(6-3-14)16(28)12-15(27)17-22-4-7-26(17)13-18(19,20)21/h4,7,14-15,27H,2-3,5-6,8-13H2,1H3
InChIKeyLKTLINFQZDZKOQ-UHFFFAOYSA-N
XLogP1.11
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-(Dimethylamino)piperidin-1-yl)-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)propan-1-one, (S)-
CID 122546756
{1-[(1-isopropyl-4-piperidinyl)carbonyl]-4-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanol
CID 72881062
{1-[(1-isopropyl-4-piperidinyl)acetyl]-4-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanol
CID 72890404
1-(4-Acetylpiperazin-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one
CID 47020023
N-methyl-N-[1-[3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propanoyl]piperidin-4-yl]acetamide
CID 117984773
1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 122546687
(3S)-1-[4-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 122546688
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 122546691
1-[(3R)-3-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 122546692
1-[(3S)-3-(dimethylamino)piperidin-1-yl]-3-hydroxy-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 122546695
(3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 122546696
[(1R)-3-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-oxo-1-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propyl] acetate
CID 122546703

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The IUPAC name of 3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one (CID 122546699) is 3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one.
What is the SMILES notation for 3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The canonical SMILES for 3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one is CN1CCN(C2CCN(C(=O)CC(O)c3nccn3CC(F)(F)F)CC2)CC1.
What is the InChIKey of 3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The InChIKey is LKTLINFQZDZKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5O2/c1-23-8-10-24(11-9-23)14-2-5-25(6-3-14)16(28)12-15(27)17-22-4-7-26(17)13-18(19,20)21/h4,7,14-15,27H,2-3,5-6,8-13H2,1H3.
What are the key properties of 3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one has a molecular weight of 403.45 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one is sourced from PubChem (CID 122546699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).