(3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol

C15H23F3N4O — CID 56872963

IUPAC(3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol
SMILESCN(C)C[C@@H]1CCN(c2nccc(CCC(F)(F)F)n2)C[C@H]1O
InChIInChI=1S/C15H23F3N4O/c1-21(2)9-11-5-8-22(10-13(11)23)14-19-7-4-12(20-14)3-6-15(16,17)18/h4,7,11,13,23H,3,5-6,8-10H2,1-2H3/t11-,13+/m0/s1
InChIKeySXFYUZOJEMVXAS-WCQYABFASA-N
MW332.37 g/mol
LogP1.72
Rot. Bonds5

About (3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol

(3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol (PubChem CID 56872963) has the molecular formula C15H23F3N4O and a molecular weight of 332.37 g/mol. Its IUPAC name is (3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol
PubChem CID56872963
Molecular FormulaC15H23F3N4O
Molecular Weight332.37 g/mol
Exact Mass332.18
IUPAC Name(3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol
SMILESCN(C)C[C@@H]1CCN(c2nccc(CCC(F)(F)F)n2)C[C@H]1O
InChIInChI=1S/C15H23F3N4O/c1-21(2)9-11-5-8-22(10-13(11)23)14-19-7-4-12(20-14)3-6-15(16,17)18/h4,7,11,13,23H,3,5-6,8-10H2,1-2H3/t11-,13+/m0/s1
InChIKeySXFYUZOJEMVXAS-WCQYABFASA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol with MolForge

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Related Compounds

1-{3-[(4-Cyclopentylpyrimidin-2-YL)amino]propyl}piperidin-4-OL
CID 56863924
[1-({Methyl[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]amino}methyl)cyclopropyl]methanol
CID 56917961
2-[4-(5-Methylpyrimidin-4-yl)piperidin-1-yl]ethanol
CID 73439066
1-[4-[2-(Dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-hydroxyethanone
CID 95840961
2-[4-[2-(Dimethylamino)pyrimidin-4-yl]piperidin-1-yl]cyclohexan-1-ol
CID 110090207
2-[3-(2-Aminopyrimidin-4-yl)pyrrolidin-1-yl]ethanol
CID 110254170
1-[3-[2-(Dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-hydroxyethanone
CID 110269090
1-(4-(Trifluoromethyl)pyrimidin-2-yl)piperidin-4-ol
CID 2795837
1-[4-[[Methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-ol
CID 53616828
1-(4-Cyclopentylpyrimidin-2-yl)-4-(hydroxymethyl)piperidin-4-ol
CID 56752306
1-(2-{[4-(3,3,3-Trifluoropropyl)pyrimidin-2-YL]amino}ethyl)piperidin-4-OL
CID 56861481
2-[4-(2-Ethoxyethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56863286

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol (CID 56872963) is (3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol is CN(C)C[C@@H]1CCN(c2nccc(CCC(F)(F)F)n2)C[C@H]1O.
What is the InChIKey of (3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol?
The InChIKey is SXFYUZOJEMVXAS-WCQYABFASA-N. The full InChI is InChI=1S/C15H23F3N4O/c1-21(2)9-11-5-8-22(10-13(11)23)14-19-7-4-12(20-14)3-6-15(16,17)18/h4,7,11,13,23H,3,5-6,8-10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol?
(3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol has a molecular weight of 332.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol is sourced from PubChem (CID 56872963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).