(3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid

C18H21BrF3N3O5S — CID 69165776

IUPAC(3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](C(=O)N2CCC(NS(=O)(=O)c3ccc(Br)cc3C(F)(F)F)CC2)C1
InChIInChI=1S/C18H21BrF3N3O5S/c19-12-1-2-15(14(9-12)18(20,21)22)31(29,30)23-13-4-7-24(8-5-13)16(26)11-3-6-25(10-11)17(27)28/h1-2,9,11,13,23H,3-8,10H2,(H,27,28)/t11-/m0/s1
InChIKeyNPTYXYVPMGOVEL-NSHDSACASA-N
MW528.35 g/mol
LogP2.74
Rot. Bonds4

About (3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid

(3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 69165776) has the molecular formula C18H21BrF3N3O5S and a molecular weight of 528.35 g/mol. Its IUPAC name is (3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID69165776
Molecular FormulaC18H21BrF3N3O5S
Molecular Weight528.35 g/mol
Exact Mass527.03
IUPAC Name(3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](C(=O)N2CCC(NS(=O)(=O)c3ccc(Br)cc3C(F)(F)F)CC2)C1
InChIInChI=1S/C18H21BrF3N3O5S/c19-12-1-2-15(14(9-12)18(20,21)22)31(29,30)23-13-4-7-24(8-5-13)16(26)11-3-6-25(10-11)17(27)28/h1-2,9,11,13,23H,3-8,10H2,(H,27,28)/t11-/m0/s1
InChIKeyNPTYXYVPMGOVEL-NSHDSACASA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

Tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 24952801
9-[4-Bromo-2-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
CID 67479131
(2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 69165304
[2-[4-[[4-Bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid
CID 69165530
4-bromo-N-[1-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 69165615
4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 69165620
4-bromo-N-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 69165974
4-bromo-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 69165978
4-[4-[[2-(Trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]piperidine-1-carboxylic acid
CID 69166056
4-bromo-N-[1-(piperidine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 69166287
(2S)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 69166479
(2R)-2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 69166524

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 69165776) is (3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](C(=O)N2CCC(NS(=O)(=O)c3ccc(Br)cc3C(F)(F)F)CC2)C1.
What is the InChIKey of (3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is NPTYXYVPMGOVEL-NSHDSACASA-N. The full InChI is InChI=1S/C18H21BrF3N3O5S/c19-12-1-2-15(14(9-12)18(20,21)22)31(29,30)23-13-4-7-24(8-5-13)16(26)11-3-6-25(10-11)17(27)28/h1-2,9,11,13,23H,3-8,10H2,(H,27,28)/t11-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[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 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69165776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).