(2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol

C15H21F3N4O3 — CID 171557406

IUPAC(2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol
SMILESCC(C)OC[C@H]1NCC(/C=N/c2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21F3N4O3/c1-8(2)25-7-10-13(24)12(23)9(5-20-10)6-21-14-19-4-3-11(22-14)15(16,17)18/h3-4,6,8-10,12-13,20,23-24H,5,7H2,1-2H3/b21-6+/t9?,10-,12-,13+/m1/s1
InChIKeyDCMCUTAOAFXOQN-NMFZXRLPSA-N
MW362.35 g/mol
LogP0.93
Rot. Bonds5

About (2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol

(2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol (PubChem CID 171557406) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is (2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol
PubChem CID171557406
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Name(2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol
SMILESCC(C)OC[C@H]1NCC(/C=N/c2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H21F3N4O3/c1-8(2)25-7-10-13(24)12(23)9(5-20-10)6-21-14-19-4-3-11(22-14)15(16,17)18/h3-4,6,8-10,12-13,20,23-24H,5,7H2,1-2H3/b21-6+/t9?,10-,12-,13+/m1/s1
InChIKeyDCMCUTAOAFXOQN-NMFZXRLPSA-N
XLogP0.93
TPSA99.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180153
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180234
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408442
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408535
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408654
(2R,3R,4R,5S)-5-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087400
(2R,3R,4R,5S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087405
2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 171557430
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol
CID 171557748
(3S,4R,5S)-1-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol
CID 171557976
(3S,4R,5S)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol
CID 171558056
2-[2-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]cyclohexan-1-ol
CID 2795939

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol (CID 171557406) is (2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol is CC(C)OC[C@H]1NCC(/C=N/c2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol?
The InChIKey is DCMCUTAOAFXOQN-NMFZXRLPSA-N. The full InChI is InChI=1S/C15H21F3N4O3/c1-8(2)25-7-10-13(24)12(23)9(5-20-10)6-21-14-19-4-3-11(22-14)15(16,17)18/h3-4,6,8-10,12-13,20,23-24H,5,7H2,1-2H3/b21-6+/t9?,10-,12-,13+/m1/s1.
What are the key properties of (2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol?
(2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol has a molecular weight of 362.35 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(propan-2-yloxymethyl)-5-[(E)-[4-(trifluoromethyl)pyrimidin-2-yl]iminomethyl]piperidine-3,4-diol is sourced from PubChem (CID 171557406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).