(3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol

C15H22F3N3O3S — CID 166834246

IUPAC(3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(C[C@@H]2CCCN(c3nc(C(F)(F)F)cs3)C2)C[C@@H]1O
InChIInChI=1S/C15H22F3N3O3S/c16-15(17,18)12-8-25-14(19-12)21-3-1-2-9(5-21)4-20-6-10(22)13(24)11(23)7-20/h8-11,13,22-24H,1-7H2/t9-,10-,11+,13?/m0/s1
InChIKeyILTXNDSSGDOTPC-HQFGAJJPSA-N
MW381.42 g/mol
LogP0.78
Rot. Bonds3

About (3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol

(3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 166834246) has the molecular formula C15H22F3N3O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is (3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID166834246
Molecular FormulaC15H22F3N3O3S
Molecular Weight381.42 g/mol
Exact Mass381.13
IUPAC Name(3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(C[C@@H]2CCCN(c3nc(C(F)(F)F)cs3)C2)C[C@@H]1O
InChIInChI=1S/C15H22F3N3O3S/c16-15(17,18)12-8-25-14(19-12)21-3-1-2-9(5-21)4-20-6-10(22)13(24)11(23)7-20/h8-11,13,22-24H,1-7H2/t9-,10-,11+,13?/m0/s1
InChIKeyILTXNDSSGDOTPC-HQFGAJJPSA-N
XLogP0.78
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol (CID 166834246) is (3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(C[C@@H]2CCCN(c3nc(C(F)(F)F)cs3)C2)C[C@@H]1O.
What is the InChIKey of (3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is ILTXNDSSGDOTPC-HQFGAJJPSA-N. The full InChI is InChI=1S/C15H22F3N3O3S/c16-15(17,18)12-8-25-14(19-12)21-3-1-2-9(5-21)4-20-6-10(22)13(24)11(23)7-20/h8-11,13,22-24H,1-7H2/t9-,10-,11+,13?/m0/s1.
What are the key properties of (3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
(3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 381.42 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[[(3S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166834246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).