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

C18H21F4N3O5S — CID 69165788

IUPAC(2S)-2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1CCCN1C(=O)O)N1CCC(NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H21F4N3O5S/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-/m0/s1
InChIKeyWHAGRXRWMWCIIE-AWEZNQCLSA-N
MW467.44 g/mol
LogP2.26
Rot. Bonds4

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

(2S)-2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 69165788) has the molecular formula C18H21F4N3O5S and a molecular weight of 467.44 g/mol. Its IUPAC name is (2S)-2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID69165788
Molecular FormulaC18H21F4N3O5S
Molecular Weight467.44 g/mol
Exact Mass467.11
IUPAC Name(2S)-2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1CCCN1C(=O)O)N1CCC(NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H21F4N3O5S/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-/m0/s1
InChIKeyWHAGRXRWMWCIIE-AWEZNQCLSA-N
XLogP2.26
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 69165788) is (2S)-2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is O=C([C@@H]1CCCN1C(=O)O)N1CCC(NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is WHAGRXRWMWCIIE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21F4N3O5S/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-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 467.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69165788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).