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

C22H17ClF4N4O4S — CID 87861238

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

1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 87861238) has the molecular formula C22H17ClF4N4O4S and a molecular weight of 544.91 g/mol. Its IUPAC name is 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid
• PubChem CID: 87861238
• Molecular Formula: C22H17ClF4N4O4S
• Molecular Weight: 544.91 g/mol
• Exact Mass: 544.06
• IUPAC Name: 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid
• SMILES: O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(O)(C(=O)O)CC2)c(Cl)c1
• InChI: InChI=1S/C22H17ClF4N4O4S/c23-14-8-11(9-28-17(14)31-6-4-21(35,5-7-31)19(33)34)18(32)30-20-29-15(10-36-20)12-2-1-3-13(16(12)24)22(25,26)27/h1-3,8-10,35H,4-7H2,(H,33,34)(H,29,30,32)
• InChIKey: SCANUDVOEBAYHW-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 115.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.91
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-4-hydroxypiperidine-4-carboxylic acid?

The IUPAC name of 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid (CID 87861238) is 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-hydroxypiperidine-4-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]-4-hydroxypiperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(O)(C(=O)O)CC2)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]-4-hydroxypiperidine-4-carboxylic acid?

The InChIKey is SCANUDVOEBAYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O4S/c23-14-8-11(9-28-17(14)31-6-4-21(35,5-7-31)19(33)34)18(32)30-20-29-15(10-36-20)12-2-1-3-13(16(12)24)22(25,26)27/h1-3,8-10,35H,4-7H2,(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]-4-hydroxypiperidine-4-carboxylic acid?

1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 544.91 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 87861238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).