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

C24H24ClF4N5O4S — CID 44564768

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

2-aminoethanol;1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 44564768) has the molecular formula C24H24ClF4N5O4S and a molecular weight of 590.00 g/mol. Its IUPAC name is 2-aminoethanol;1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-aminoethanol;1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 44564768
• Molecular Formula: C24H24ClF4N5O4S
• Molecular Weight: 590.00 g/mol
• Exact Mass: 589.12
• IUPAC Name: 2-aminoethanol;1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: NCCO.O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
• InChI: InChI=1S/C22H17ClF4N4O3S.C2H7NO/c23-15-8-12(9-28-18(15)31-6-4-11(5-7-31)20(33)34)19(32)30-21-29-16(10-35-21)13-2-1-3-14(17(13)24)22(25,26)27;3-1-2-4/h1-3,8-11H,4-7H2,(H,33,34)(H,29,30,32);4H,1-3H2
• InChIKey: GVSMSLJPZYHWFS-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.00
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-aminoethanol;1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 44564768) is 2-aminoethanol;1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 2-aminoethanol;1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is NCCO.O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.

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

The InChIKey is GVSMSLJPZYHWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O3S.C2H7NO/c23-15-8-12(9-28-18(15)31-6-4-11(5-7-31)20(33)34)19(32)30-21-29-16(10-35-21)13-2-1-3-14(17(13)24)22(25,26)27;3-1-2-4/h1-3,8-11H,4-7H2,(H,33,34)(H,29,30,32);4H,1-3H2.

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

2-aminoethanol;1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 590.00 g/mol, XLogP of 4.51, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethanol;1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44564768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).