(3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid

C26H29F3N2O5S — CID 53238039

IUPAC(3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2)N(C(=O)C2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C26H29F3N2O5S/c27-26(28,29)20-9-13-22(14-10-20)37(35,36)30-21-11-6-18(7-12-21)24(32)31-16-19(25(33)34)8-15-23(31)17-4-2-1-3-5-17/h1-5,9-10,13-14,18-19,21,23,30H,6-8,11-12,15-16H2,(H,33,34)/t18?,19-,21?,23-/m1/s1
InChIKeyLWIZVBPCTIPYGQ-QWTQLVPVSA-N
MW538.59 g/mol
LogP4.61
Rot. Bonds6

About (3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid

(3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid (PubChem CID 53238039) has the molecular formula C26H29F3N2O5S and a molecular weight of 538.59 g/mol. Its IUPAC name is (3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid
PubChem CID53238039
Molecular FormulaC26H29F3N2O5S
Molecular Weight538.59 g/mol
Exact Mass538.17
IUPAC Name(3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2)N(C(=O)C2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C26H29F3N2O5S/c27-26(28,29)20-9-13-22(14-10-20)37(35,36)30-21-11-6-18(7-12-21)24(32)31-16-19(25(33)34)8-15-23(31)17-4-2-1-3-5-17/h1-5,9-10,13-14,18-19,21,23,30H,6-8,11-12,15-16H2,(H,33,34)/t18?,19-,21?,23-/m1/s1
InChIKeyLWIZVBPCTIPYGQ-QWTQLVPVSA-N
XLogP4.61
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[4-[(4-bromophenyl)sulfonylamino]cyclohexanecarbonyl]-5-phenylpyrrolidine-3-carboxylate
CID 58291842
N-[4-(2-propan-2-ylpyrrolidine-1-carbonyl)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
CID 53236928
tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate
CID 53237814
methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 58291888
4-[[4-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide
CID 53238736
4-(cyclopropylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26701623
(3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid
CID 58291800
N-[2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 34508335
4-(1,3-oxazol-4-yl)-N-[4-(2-phenylpiperazine-1-carbonyl)cyclohexyl]benzenesulfonamide
CID 71290294
4-[[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 120782359
ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate
CID 123729276
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 55702827

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid (CID 53238039) is (3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2)N(C(=O)C2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C1.
What is the InChIKey of (3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid?
The InChIKey is LWIZVBPCTIPYGQ-QWTQLVPVSA-N. The full InChI is InChI=1S/C26H29F3N2O5S/c27-26(28,29)20-9-13-22(14-10-20)37(35,36)30-21-11-6-18(7-12-21)24(32)31-16-19(25(33)34)8-15-23(31)17-4-2-1-3-5-17/h1-5,9-10,13-14,18-19,21,23,30H,6-8,11-12,15-16H2,(H,33,34)/t18?,19-,21?,23-/m1/s1.
What are the key properties of (3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid?
(3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid has a molecular weight of 538.59 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53238039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).