(2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol

C15H22F3N3O2 — CID 164633129

IUPAC(2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1ncnc(OCC2CCN(C[C@H](O)C(F)(F)F)CC2)c1C
InChIInChI=1S/C15H22F3N3O2/c1-10-11(2)19-9-20-14(10)23-8-12-3-5-21(6-4-12)7-13(22)15(16,17)18/h9,12-13,22H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyYQTSUHPWQSVRGI-ZDUSSCGKSA-N
MW333.35 g/mol
LogP2.11
Rot. Bonds5

About (2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol

(2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 164633129) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is (2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID164633129
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name(2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1ncnc(OCC2CCN(C[C@H](O)C(F)(F)F)CC2)c1C
InChIInChI=1S/C15H22F3N3O2/c1-10-11(2)19-9-20-14(10)23-8-12-3-5-21(6-4-12)7-13(22)15(16,17)18/h9,12-13,22H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyYQTSUHPWQSVRGI-ZDUSSCGKSA-N
XLogP2.11
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

1-(4-{[(5,6-Dimethylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
CID 134160583
1-(4-{[(5,6-Dimethylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)-2-methoxyethan-1-one
CID 134160668
(4-Ethoxy-6-trifluoromethylpyrimidin-5-yl)-methanol
CID 17862901
5-Fluoro-4-methyl-6-(piperidin-4-ylmethoxy)pyrimidine
CID 108152366
5-Fluoro-4-methyl-6-piperidin-3-yloxypyrimidine
CID 108152376
5-fluoro-4-methyl-6-[(3S)-piperidin-3-yl]oxypyrimidine
CID 108152411
5-Fluoro-4-methyl-6-(4-methylpiperidin-3-yl)oxypyrimidine
CID 108152434
4-(2,2-Difluoroethoxy)-5,6-dimethylpyrimidine
CID 126954432
4-[(3,3-Difluorocyclobutyl)methoxy]-5,6-dimethylpyrimidine
CID 126954435
4-(4-{[(5,6-Dimethylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 132451225
4,5-Dimethyl-6-{[1-(3,3,3-trifluoropropanesulfonyl)piperidin-4-yl]methoxy}pyrimidine
CID 132451719
3-(4-{[(5,6-Dimethylpyrimidin-4-yl)oxy]methyl}piperidin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 134160470

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 164633129) is (2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol is Cc1ncnc(OCC2CCN(C[C@H](O)C(F)(F)F)CC2)c1C.
What is the InChIKey of (2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is YQTSUHPWQSVRGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-10-11(2)19-9-20-14(10)23-8-12-3-5-21(6-4-12)7-13(22)15(16,17)18/h9,12-13,22H,3-8H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 333.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(5,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 164633129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).