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

C22H18ClF4N5O3S — CID 87861307

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

2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 87861307) has the molecular formula C22H18ClF4N5O3S and a molecular weight of 543.93 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetic acid
• PubChem CID: 87861307
• Molecular Formula: C22H18ClF4N5O3S
• Molecular Weight: 543.93 g/mol
• Exact Mass: 543.08
• IUPAC Name: 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1
• InChI: InChI=1S/C22H18ClF4N5O3S/c23-15-8-12(9-28-19(15)32-6-4-31(5-7-32)10-17(33)34)20(35)30-21-29-16(11-36-21)13-2-1-3-14(18(13)24)22(25,26)27/h1-3,8-9,11H,4-7,10H2,(H,33,34)(H,29,30,35)
• InChIKey: ONDJEWHOXRZMNR-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.93
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetic acid (CID 87861307) is 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1.

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

The InChIKey is ONDJEWHOXRZMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N5O3S/c23-15-8-12(9-28-19(15)32-6-4-31(5-7-32)10-17(33)34)20(35)30-21-29-16(11-36-21)13-2-1-3-14(18(13)24)22(25,26)27/h1-3,8-9,11H,4-7,10H2,(H,33,34)(H,29,30,35).

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

2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 543.93 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 87861307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).