(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid

C17H23F3N2O3 — CID 163318816

IUPAC(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid
SMILESCC(C)CC[C@@]1(C(=O)O)CN(c2cccc(C(F)(F)F)n2)CC[C@H]1O
InChIInChI=1S/C17H23F3N2O3/c1-11(2)6-8-16(15(24)25)10-22(9-7-13(16)23)14-5-3-4-12(21-14)17(18,19)20/h3-5,11,13,23H,6-10H2,1-2H3,(H,24,25)/t13-,16-/m1/s1
InChIKeyBHNAURZQXCUDBP-CZUORRHYSA-N
MW360.38 g/mol
LogP3.18
Rot. Bonds5

About (3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid

(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 163318816) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid
PubChem CID163318816
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid
SMILESCC(C)CC[C@@]1(C(=O)O)CN(c2cccc(C(F)(F)F)n2)CC[C@H]1O
InChIInChI=1S/C17H23F3N2O3/c1-11(2)6-8-16(15(24)25)10-22(9-7-13(16)23)14-5-3-4-12(21-14)17(18,19)20/h3-5,11,13,23H,6-10H2,1-2H3,(H,24,25)/t13-,16-/m1/s1
InChIKeyBHNAURZQXCUDBP-CZUORRHYSA-N
XLogP3.18
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid (CID 163318816) is (3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid is CC(C)CC[C@@]1(C(=O)O)CN(c2cccc(C(F)(F)F)n2)CC[C@H]1O.
What is the InChIKey of (3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is BHNAURZQXCUDBP-CZUORRHYSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-11(2)6-8-16(15(24)25)10-22(9-7-13(16)23)14-5-3-4-12(21-14)17(18,19)20/h3-5,11,13,23H,6-10H2,1-2H3,(H,24,25)/t13-,16-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid?
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 360.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 163318816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).