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

C23H17F4N5O3S — CID 44564683

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

1-[3-cyano-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 44564683) has the molecular formula C23H17F4N5O3S and a molecular weight of 519.48 g/mol. Its IUPAC name is 1-[3-cyano-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-cyano-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 44564683
• Molecular Formula: C23H17F4N5O3S
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.10
• IUPAC Name: 1-[3-cyano-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: N#Cc1cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cnc1N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C23H17F4N5O3S/c24-18-15(2-1-3-16(18)23(25,26)27)17-11-36-22(30-17)31-20(33)14-8-13(9-28)19(29-10-14)32-6-4-12(5-7-32)21(34)35/h1-3,8,10-12H,4-7H2,(H,34,35)(H,30,31,33)
• InChIKey: ZCSSJYPRRQDAMR-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 119.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-cyano-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 44564683) is 1-[3-cyano-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 1-[3-cyano-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-cyano-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is N#Cc1cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cnc1N1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[3-cyano-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is ZCSSJYPRRQDAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O3S/c24-18-15(2-1-3-16(18)23(25,26)27)17-11-36-22(30-17)31-20(33)14-8-13(9-28)19(29-10-14)32-6-4-12(5-7-32)21(34)35/h1-3,8,10-12H,4-7H2,(H,34,35)(H,30,31,33).

What are the key properties of 1-[3-cyano-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

1-[3-cyano-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 519.48 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyano-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44564683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).