(2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid

C18H21BrF3N3O5S — CID 69166524

IUPAC(2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@H]1CCCN1C(=O)O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H21BrF3N3O5S/c19-11-3-4-15(13(10-11)18(20,21)22)31(29,30)23-12-5-8-24(9-6-12)16(26)14-2-1-7-25(14)17(27)28/h3-4,10,12,14,23H,1-2,5-9H2,(H,27,28)/t14-/m1/s1
InChIKeyQJRXRUFPDLQWJT-CQSZACIVSA-N
MW528.35 g/mol
LogP2.88
Rot. Bonds4

About (2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid

(2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 69166524) has the molecular formula C18H21BrF3N3O5S and a molecular weight of 528.35 g/mol. Its IUPAC name is (2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID69166524
Molecular FormulaC18H21BrF3N3O5S
Molecular Weight528.35 g/mol
Exact Mass527.03
IUPAC Name(2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@H]1CCCN1C(=O)O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H21BrF3N3O5S/c19-11-3-4-15(13(10-11)18(20,21)22)31(29,30)23-12-5-8-24(9-6-12)16(26)14-2-1-7-25(14)17(27)28/h3-4,10,12,14,23H,1-2,5-9H2,(H,27,28)/t14-/m1/s1
InChIKeyQJRXRUFPDLQWJT-CQSZACIVSA-N
XLogP2.88
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.35
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 69166524) is (2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is O=C([C@H]1CCCN1C(=O)O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of (2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is QJRXRUFPDLQWJT-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21BrF3N3O5S/c19-11-3-4-15(13(10-11)18(20,21)22)31(29,30)23-12-5-8-24(9-6-12)16(26)14-2-1-7-25(14)17(27)28/h3-4,10,12,14,23H,1-2,5-9H2,(H,27,28)/t14-/m1/s1.
What are the key properties of (2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 528.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69166524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).