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

C21H16ClF4N5O3S — CID 15949825

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

4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-2-carboxylic acid (PubChem CID 15949825) has the molecular formula C21H16ClF4N5O3S and a molecular weight of 529.90 g/mol. Its IUPAC name is 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-2-carboxylic acid
• PubChem CID: 15949825
• Molecular Formula: C21H16ClF4N5O3S
• Molecular Weight: 529.90 g/mol
• Exact Mass: 529.06
• IUPAC Name: 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-2-carboxylic acid
• SMILES: O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCNC(C(=O)O)C2)c(Cl)c1
• InChI: InChI=1S/C21H16ClF4N5O3S/c22-13-6-10(7-28-17(13)31-5-4-27-14(8-31)19(33)34)18(32)30-20-29-15(9-35-20)11-2-1-3-12(16(11)23)21(24,25)26/h1-3,6-7,9,14,27H,4-5,8H2,(H,33,34)(H,29,30,32)
• InChIKey: MXODOOPIHHLFNH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.90
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-2-carboxylic acid (CID 15949825) is 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-2-carboxylic acid.

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

The canonical SMILES for 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-2-carboxylic acid is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCNC(C(=O)O)C2)c(Cl)c1.

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

The InChIKey is MXODOOPIHHLFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N5O3S/c22-13-6-10(7-28-17(13)31-5-4-27-14(8-31)19(33)34)18(32)30-20-29-15(9-35-20)11-2-1-3-12(16(11)23)21(24,25)26/h1-3,6-7,9,14,27H,4-5,8H2,(H,33,34)(H,29,30,32).

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

4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-2-carboxylic acid has a molecular weight of 529.90 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 15949825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).