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

C23H19ClF4N4O3S — CID 46911717

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

1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 46911717) has the molecular formula C23H19ClF4N4O3S and a molecular weight of 542.94 g/mol. Its IUPAC name is 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 46911717
• Molecular Formula: C23H19ClF4N4O3S
• Molecular Weight: 542.94 g/mol
• Exact Mass: 542.08
• IUPAC Name: 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)c(Cl)c2)nc1-c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H19ClF4N4O3S/c1-11-18(13-2-3-17(25)15(8-13)23(26,27)28)30-22(36-11)31-20(33)14-9-16(24)19(29-10-14)32-6-4-12(5-7-32)21(34)35/h2-3,8-10,12H,4-7H2,1H3,(H,34,35)(H,30,31,33)
• InChIKey: HRAUTHVDGDEUDU-UHFFFAOYSA-N
• XLogP: 5.88
• 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	542.94
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 46911717) is 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)c(Cl)c2)nc1-c1ccc(F)c(C(F)(F)F)c1.

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

The InChIKey is HRAUTHVDGDEUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N4O3S/c1-11-18(13-2-3-17(25)15(8-13)23(26,27)28)30-22(36-11)31-20(33)14-9-16(24)19(29-10-14)32-6-4-12(5-7-32)21(34)35/h2-3,8-10,12H,4-7H2,1H3,(H,34,35)(H,30,31,33).

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

1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 542.94 g/mol, XLogP of 5.88, 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-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 46911717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).