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

C22H16ClF5N4O3S — CID 16659674

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

1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 16659674) has the molecular formula C22H16ClF5N4O3S and a molecular weight of 546.91 g/mol. Its IUPAC name is 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 16659674
• Molecular Formula: C22H16ClF5N4O3S
• Molecular Weight: 546.91 g/mol
• Exact Mass: 546.06
• IUPAC Name: 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)c(F)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
• InChI: InChI=1S/C22H16ClF5N4O3S/c23-14-8-12(9-29-18(14)32-5-3-10(4-6-32)20(34)35)19(33)31-21-30-16(17(25)36-21)11-1-2-15(24)13(7-11)22(26,27)28/h1-2,7-10H,3-6H2,(H,34,35)(H,30,31,33)
• InChIKey: WPHUOGQIPMUSNW-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.91
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 16659674) is 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)c(F)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.

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

The InChIKey is WPHUOGQIPMUSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF5N4O3S/c23-14-8-12(9-29-18(14)32-5-3-10(4-6-32)20(34)35)19(33)31-21-30-16(17(25)36-21)11-1-2-15(24)13(7-11)22(26,27)28/h1-2,7-10H,3-6H2,(H,34,35)(H,30,31,33).

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

1-[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 546.91 g/mol, XLogP of 5.71, 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-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 16659674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).