2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

C22H17BrF4N4O3S — CID 87861244

IUPAC2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)CC2Br)nc1
InChIInChI=1S/C22H17BrF4N4O3S/c23-16-8-11(20(33)34)6-7-31(16)17-5-4-12(9-28-17)19(32)30-21-29-15(10-35-21)13-2-1-3-14(18(13)24)22(25,26)27/h1-5,9-11,16H,6-8H2,(H,33,34)(H,29,30,32)
InChIKeyFSPRINHFPWKCKD-UHFFFAOYSA-N
MW573.37 g/mol
LogP5.64
Rot. Bonds5

About 2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 87861244) has the molecular formula C22H17BrF4N4O3S and a molecular weight of 573.37 g/mol. Its IUPAC name is 2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID87861244
Molecular FormulaC22H17BrF4N4O3S
Molecular Weight573.37 g/mol
Exact Mass572.01
IUPAC Name2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)CC2Br)nc1
InChIInChI=1S/C22H17BrF4N4O3S/c23-16-8-11(20(33)34)6-7-31(16)17-5-4-12(9-28-17)19(32)30-21-29-15(10-35-21)13-2-1-3-14(18(13)24)22(25,26)27/h1-5,9-11,16H,6-8H2,(H,33,34)(H,29,30,32)
InChIKeyFSPRINHFPWKCKD-UHFFFAOYSA-N
XLogP5.64
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.37
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 87861244) is 2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)CC2Br)nc1.
What is the InChIKey of 2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is FSPRINHFPWKCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF4N4O3S/c23-16-8-11(20(33)34)6-7-31(16)17-5-4-12(9-28-17)19(32)30-21-29-15(10-35-21)13-2-1-3-14(18(13)24)22(25,26)27/h1-5,9-11,16H,6-8H2,(H,33,34)(H,29,30,32).
What are the key properties of 2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 573.37 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 87861244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).