(2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid

C26H30F3NO6S — CID 138665283

IUPAC(2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CCN1S(=O)(=O)c1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C26H30F3NO6S/c27-26(28,29)19-6-8-21(9-7-19)36-22-14-15-30(24(16-22)25(31)32)37(33,34)23-12-10-20(11-13-23)35-17-18-4-2-1-3-5-18/h6-13,18,22,24H,1-5,14-17H2,(H,31,32)/t22-,24+/m1/s1
InChIKeyZRNJKQBPLJVQKT-VWNXMTODSA-N
MW541.59 g/mol
LogP5.35
Rot. Bonds8

About (2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid

(2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid (PubChem CID 138665283) has the molecular formula C26H30F3NO6S and a molecular weight of 541.59 g/mol. Its IUPAC name is (2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid
PubChem CID138665283
Molecular FormulaC26H30F3NO6S
Molecular Weight541.59 g/mol
Exact Mass541.17
IUPAC Name(2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CCN1S(=O)(=O)c1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C26H30F3NO6S/c27-26(28,29)19-6-8-21(9-7-19)36-22-14-15-30(24(16-22)25(31)32)37(33,34)23-12-10-20(11-13-23)35-17-18-4-2-1-3-5-18/h6-13,18,22,24H,1-5,14-17H2,(H,31,32)/t22-,24+/m1/s1
InChIKeyZRNJKQBPLJVQKT-VWNXMTODSA-N
XLogP5.35
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid (CID 138665283) is (2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CCN1S(=O)(=O)c1ccc(OCC2CCCCC2)cc1.
What is the InChIKey of (2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid?
The InChIKey is ZRNJKQBPLJVQKT-VWNXMTODSA-N. The full InChI is InChI=1S/C26H30F3NO6S/c27-26(28,29)19-6-8-21(9-7-19)36-22-14-15-30(24(16-22)25(31)32)37(33,34)23-12-10-20(11-13-23)35-17-18-4-2-1-3-5-18/h6-13,18,22,24H,1-5,14-17H2,(H,31,32)/t22-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid?
(2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid has a molecular weight of 541.59 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid is sourced from PubChem (CID 138665283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).