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

C22H17ClF4N4O3S — CID 15949911

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

1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 15949911) has the molecular formula C22H17ClF4N4O3S and a molecular weight of 528.92 g/mol. Its IUPAC name is 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylic acid
• PubChem CID: 15949911
• Molecular Formula: C22H17ClF4N4O3S
• Molecular Weight: 528.92 g/mol
• Exact Mass: 528.06
• IUPAC Name: 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylic acid
• SMILES: O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCCC(C(=O)O)C2)c(Cl)c1
• InChI: InChI=1S/C22H17ClF4N4O3S/c23-15-7-12(8-28-18(15)31-6-2-3-11(9-31)20(33)34)19(32)30-21-29-16(10-35-21)13-4-1-5-14(17(13)24)22(25,26)27/h1,4-5,7-8,10-11H,2-3,6,9H2,(H,33,34)(H,29,30,32)
• InChIKey: BKTFKTNMAUVMID-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.92
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylic acid (CID 15949911) is 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylic acid is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCCC(C(=O)O)C2)c(Cl)c1.

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

The InChIKey is BKTFKTNMAUVMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O3S/c23-15-7-12(8-28-18(15)31-6-2-3-11(9-31)20(33)34)19(32)30-21-29-16(10-35-21)13-4-1-5-14(17(13)24)22(25,26)27/h1,4-5,7-8,10-11H,2-3,6,9H2,(H,33,34)(H,29,30,32).

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

1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 528.92 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 15949911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).