N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide

C28H27F3N6O2S — CID 156801112

About N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide

N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide (PubChem CID 156801112) has the molecular formula C28H27F3N6O2S and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide
• PubChem CID: 156801112
• Molecular Formula: C28H27F3N6O2S
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.19
• IUPAC Name: N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide
• SMILES: NC[C@H]1CCCN(c2c(NC(=O)Cc3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)C1
• InChI: InChI=1S/C28H27F3N6O2S/c29-28(30,31)25-23(39-21-6-2-1-3-7-21)9-8-22(26(25)37-12-4-5-18(14-32)16-37)36-24(38)13-20-17-40-27(35-20)19-10-11-33-34-15-19/h1-3,6-11,15,17-18H,4-5,12-14,16,32H2,(H,36,38)/t18-/m1/s1
• InChIKey: SVEDNWMVKNCEBC-GOSISDBHSA-N
• XLogP: 5.77
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide?

The IUPAC name of N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide (CID 156801112) is N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide.

What is the SMILES notation for N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide?

The canonical SMILES for N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide is NC[C@H]1CCCN(c2c(NC(=O)Cc3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3)c2C(F)(F)F)C1.

What is the InChIKey of N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide?

The InChIKey is SVEDNWMVKNCEBC-GOSISDBHSA-N. The full InChI is InChI=1S/C28H27F3N6O2S/c29-28(30,31)25-23(39-21-6-2-1-3-7-21)9-8-22(26(25)37-12-4-5-18(14-32)16-37)36-24(38)13-20-17-40-27(35-20)19-10-11-33-34-15-19/h1-3,6-11,15,17-18H,4-5,12-14,16,32H2,(H,36,38)/t18-/m1/s1.

What are the key properties of N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide?

N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide has a molecular weight of 568.63 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 156801112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).