(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol

C13H16ClF3N2O2 — CID 70735075

IUPAC(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol
SMILESCC[C@@]1(O)CCN(c2ncc(Cl)cc2C(F)(F)F)C[C@H]1O
InChIInChI=1S/C13H16ClF3N2O2/c1-2-12(21)3-4-19(7-10(12)20)11-9(13(15,16)17)5-8(14)6-18-11/h5-6,10,20-21H,2-4,7H2,1H3/t10-,12-/m1/s1
InChIKeyBTUSIVOWUGLMSX-ZYHUDNBSSA-N
MW324.73 g/mol
LogP2.47
Rot. Bonds2

About (3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol

(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol (PubChem CID 70735075) has the molecular formula C13H16ClF3N2O2 and a molecular weight of 324.73 g/mol. Its IUPAC name is (3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol
PubChem CID70735075
Molecular FormulaC13H16ClF3N2O2
Molecular Weight324.73 g/mol
Exact Mass324.09
IUPAC Name(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol
SMILESCC[C@@]1(O)CCN(c2ncc(Cl)cc2C(F)(F)F)C[C@H]1O
InChIInChI=1S/C13H16ClF3N2O2/c1-2-12(21)3-4-19(7-10(12)20)11-9(13(15,16)17)5-8(14)6-18-11/h5-6,10,20-21H,2-4,7H2,1H3/t10-,12-/m1/s1
InChIKeyBTUSIVOWUGLMSX-ZYHUDNBSSA-N
XLogP2.47
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol?
The IUPAC name of (3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol (CID 70735075) is (3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol.
What is the SMILES notation for (3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol?
The canonical SMILES for (3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol is CC[C@@]1(O)CCN(c2ncc(Cl)cc2C(F)(F)F)C[C@H]1O.
What is the InChIKey of (3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol?
The InChIKey is BTUSIVOWUGLMSX-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H16ClF3N2O2/c1-2-12(21)3-4-19(7-10(12)20)11-9(13(15,16)17)5-8(14)6-18-11/h5-6,10,20-21H,2-4,7H2,1H3/t10-,12-/m1/s1.
What are the key properties of (3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol?
(3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol has a molecular weight of 324.73 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-4-ethylpiperidine-3,4-diol is sourced from PubChem (CID 70735075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).