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

C18H26F3N3O3 — CID 155286519

IUPAC(2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@@H]1CCCN(c2cnccc2C(F)(F)F)C1
InChIInChI=1S/C18H26F3N3O3/c1-11-16(26)17(27)15(25)10-24(11)9-12-3-2-6-23(8-12)14-7-22-5-4-13(14)18(19,20)21/h4-5,7,11-12,15-17,25-27H,2-3,6,8-10H2,1H3/t11-,12-,15+,16-,17-/m1/s1
InChIKeyOTQGQOHYBKTTHN-GYRMQKGHSA-N
MW389.42 g/mol
LogP1.10
Rot. Bonds3

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

(2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol (PubChem CID 155286519) has the molecular formula C18H26F3N3O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
PubChem CID155286519
Molecular FormulaC18H26F3N3O3
Molecular Weight389.42 g/mol
Exact Mass389.19
IUPAC Name(2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@@H]1CCCN(c2cnccc2C(F)(F)F)C1
InChIInChI=1S/C18H26F3N3O3/c1-11-16(26)17(27)15(25)10-24(11)9-12-3-2-6-23(8-12)14-7-22-5-4-13(14)18(19,20)21/h4-5,7,11-12,15-17,25-27H,2-3,6,8-10H2,1H3/t11-,12-,15+,16-,17-/m1/s1
InChIKeyOTQGQOHYBKTTHN-GYRMQKGHSA-N
XLogP1.10
TPSA80.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol (CID 155286519) is (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol is C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C[C@@H]1CCCN(c2cnccc2C(F)(F)F)C1.
What is the InChIKey of (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is OTQGQOHYBKTTHN-GYRMQKGHSA-N. The full InChI is InChI=1S/C18H26F3N3O3/c1-11-16(26)17(27)15(25)10-24(11)9-12-3-2-6-23(8-12)14-7-22-5-4-13(14)18(19,20)21/h4-5,7,11-12,15-17,25-27H,2-3,6,8-10H2,1H3/t11-,12-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 389.42 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-methyl-1-[[(3S)-1-[4-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 155286519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).