[(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine

C28H24F5N5OS — CID 171845218

About [(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine

[(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine (PubChem CID 171845218) has the molecular formula C28H24F5N5OS and a molecular weight of 573.59 g/mol. Its IUPAC name is [(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine.

Molecular Properties

• Compound Name: [(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine
• PubChem CID: 171845218
• Molecular Formula: C28H24F5N5OS
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.16
• IUPAC Name: [(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine
• SMILES: NC[C@@H]1CCCN(c2c(/C=C(\F)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3F)c2C(F)(F)F)C1
• InChI: InChI=1S/C28H24F5N5OS/c29-20-5-1-2-6-23(20)39-24-8-7-18(12-21(30)22-16-40-27(37-22)19-9-10-35-36-14-19)26(25(24)28(31,32)33)38-11-3-4-17(13-34)15-38/h1-2,5-10,12,14,16-17H,3-4,11,13,15,34H2/b21-12-/t17-/m0/s1
• InChIKey: WERAYSZHEQKTNL-WCEBZYJUSA-N
• XLogP: 7.19
• TPSA: 77.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine?

The IUPAC name of [(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine (CID 171845218) is [(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine.

What is the SMILES notation for [(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine?

The canonical SMILES for [(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine is NC[C@@H]1CCCN(c2c(/C=C(\F)c3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3F)c2C(F)(F)F)C1.

What is the InChIKey of [(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine?

The InChIKey is WERAYSZHEQKTNL-WCEBZYJUSA-N. The full InChI is InChI=1S/C28H24F5N5OS/c29-20-5-1-2-6-23(20)39-24-8-7-18(12-21(30)22-16-40-27(37-22)19-9-10-35-36-14-19)26(25(24)28(31,32)33)38-11-3-4-17(13-34)15-38/h1-2,5-10,12,14,16-17H,3-4,11,13,15,34H2/b21-12-/t17-/m0/s1.

What are the key properties of [(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine?

[(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine has a molecular weight of 573.59 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine is sourced from PubChem (CID 171845218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).