3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol

C15H23F3N4O — CID 72904170

IUPAC3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol
SMILESCN(C)[C@H]1CCN(c2nccc(C(F)(F)F)n2)C[C@H]1CCCO
InChIInChI=1S/C15H23F3N4O/c1-21(2)12-6-8-22(10-11(12)4-3-9-23)14-19-7-5-13(20-14)15(16,17)18/h5,7,11-12,23H,3-4,6,8-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyPKFWQMCSJLTNQU-NEPJUHHUSA-N
MW332.37 g/mol
LogP2.02
Rot. Bonds5

About 3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol

3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol (PubChem CID 72904170) has the molecular formula C15H23F3N4O and a molecular weight of 332.37 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol
PubChem CID72904170
Molecular FormulaC15H23F3N4O
Molecular Weight332.37 g/mol
Exact Mass332.18
IUPAC Name3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol
SMILESCN(C)[C@H]1CCN(c2nccc(C(F)(F)F)n2)C[C@H]1CCCO
InChIInChI=1S/C15H23F3N4O/c1-21(2)12-6-8-22(10-11(12)4-3-9-23)14-19-7-5-13(20-14)15(16,17)18/h5,7,11-12,23H,3-4,6,8-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyPKFWQMCSJLTNQU-NEPJUHHUSA-N
XLogP2.02
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol with MolForge

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Related Compounds

{3-(Cyclopropylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl}methanol
CID 70721153
1-[4-[[Methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-ol
CID 53616828
{3-Ethyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]piperidin-3-YL}methanol
CID 56871761
[2-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]methanol
CID 72004361
(1R*,3S*)-7-[4-(trifluoromethyl)-2-pyrimidinyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 72870644
2-[(3R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]propane-1,3-diol
CID 95787424
(3S,4S)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
CID 164634171
2-{2-[1-(5-Fluoro-4-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl}ethanol
CID 58128560
[(7R)-2-(5-fluoro-4-methylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
CID 59047025
2-[4-(3-Methylbutyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 59586032
4-(2-Hydroxyethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
CID 66660843
[(1S,3S)-2,2-difluoro-3-(4-methylpyrimidin-2-yl)cyclopropyl]methanol
CID 167229266

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol?
The IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol (CID 72904170) is 3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol?
The canonical SMILES for 3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol is CN(C)[C@H]1CCN(c2nccc(C(F)(F)F)n2)C[C@H]1CCCO.
What is the InChIKey of 3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol?
The InChIKey is PKFWQMCSJLTNQU-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H23F3N4O/c1-21(2)12-6-8-22(10-11(12)4-3-9-23)14-19-7-5-13(20-14)15(16,17)18/h5,7,11-12,23H,3-4,6,8-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol?
3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol has a molecular weight of 332.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol is sourced from PubChem (CID 72904170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).