(3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid

C16H20F3NO6S — CID 163306153

IUPAC(3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC[C@@H]1O
InChIInChI=1S/C16H20F3NO6S/c1-2-8-15(14(22)23)10-20(9-7-13(15)21)27(24,25)12-6-4-3-5-11(12)26-16(17,18)19/h3-6,13,21H,2,7-10H2,1H3,(H,22,23)/t13-,15+/m0/s1
InChIKeyJMHDQRRKMMJOJJ-DZGCQCFKSA-N
MW411.40 g/mol
LogP2.21
Rot. Bonds6

About (3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 163306153) has the molecular formula C16H20F3NO6S and a molecular weight of 411.40 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID163306153
Molecular FormulaC16H20F3NO6S
Molecular Weight411.40 g/mol
Exact Mass411.10
IUPAC Name(3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC[C@@H]1O
InChIInChI=1S/C16H20F3NO6S/c1-2-8-15(14(22)23)10-20(9-7-13(15)21)27(24,25)12-6-4-3-5-11(12)26-16(17,18)19/h3-6,13,21H,2,7-10H2,1H3,(H,22,23)/t13-,15+/m0/s1
InChIKeyJMHDQRRKMMJOJJ-DZGCQCFKSA-N
XLogP2.21
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 163306153) is (3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is JMHDQRRKMMJOJJ-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H20F3NO6S/c1-2-8-15(14(22)23)10-20(9-7-13(15)21)27(24,25)12-6-4-3-5-11(12)26-16(17,18)19/h3-6,13,21H,2,7-10H2,1H3,(H,22,23)/t13-,15+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 411.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163306153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).