(3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol

C16H22F3N3O3 — CID 166834218

IUPAC(3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(C[C@@H]2CCN(c3ccc(C(F)(F)F)nc3)C2)C[C@@H]1O
InChIInChI=1S/C16H22F3N3O3/c17-16(18,19)14-2-1-11(5-20-14)22-4-3-10(7-22)6-21-8-12(23)15(25)13(24)9-21/h1-2,5,10,12-13,15,23-25H,3-4,6-9H2/t10-,12-,13+,15?/m0/s1
InChIKeyHATSYJJTTPBKCM-ZOKQIPHBSA-N
MW361.36 g/mol
LogP0.32
Rot. Bonds3

About (3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol

(3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 166834218) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is (3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID166834218
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name(3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(C[C@@H]2CCN(c3ccc(C(F)(F)F)nc3)C2)C[C@@H]1O
InChIInChI=1S/C16H22F3N3O3/c17-16(18,19)14-2-1-11(5-20-14)22-4-3-10(7-22)6-21-8-12(23)15(25)13(24)9-21/h1-2,5,10,12-13,15,23-25H,3-4,6-9H2/t10-,12-,13+,15?/m0/s1
InChIKeyHATSYJJTTPBKCM-ZOKQIPHBSA-N
XLogP0.32
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol (CID 166834218) is (3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(C[C@@H]2CCN(c3ccc(C(F)(F)F)nc3)C2)C[C@@H]1O.
What is the InChIKey of (3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is HATSYJJTTPBKCM-ZOKQIPHBSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c17-16(18,19)14-2-1-11(5-20-14)22-4-3-10(7-22)6-21-8-12(23)15(25)13(24)9-21/h1-2,5,10,12-13,15,23-25H,3-4,6-9H2/t10-,12-,13+,15?/m0/s1.
What are the key properties of (3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol?
(3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 361.36 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166834218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).