tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate

C24H30F3N5O4 — CID 178140958

About tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate

tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 178140958) has the molecular formula C24H30F3N5O4 and a molecular weight of 509.53 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate
• PubChem CID: 178140958
• Molecular Formula: C24H30F3N5O4
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.22
• IUPAC Name: tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate
• SMILES: COc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CC[C@@H](C(N)=O)N(C(=O)OC(C)(C)C)C2)cc1C
• InChI: InChI=1S/C24H30F3N5O4/c1-13-10-19(30-31-20(13)16-8-6-14(24(25,26)27)11-18(16)35-5)29-15-7-9-17(21(28)33)32(12-15)22(34)36-23(2,3)4/h6,8,10-11,15,17H,7,9,12H2,1-5H3,(H2,28,33)(H,29,30)/t15-,17+/m1/s1
• InChIKey: GUYCIOKCKNDCHJ-WBVHZDCISA-N
• XLogP: 4.14
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate (CID 178140958) is tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate is COc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CC[C@@H](C(N)=O)N(C(=O)OC(C)(C)C)C2)cc1C.

What is the InChIKey of tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate?

The InChIKey is GUYCIOKCKNDCHJ-WBVHZDCISA-N. The full InChI is InChI=1S/C24H30F3N5O4/c1-13-10-19(30-31-20(13)16-8-6-14(24(25,26)27)11-18(16)35-5)29-15-7-9-17(21(28)33)32(12-15)22(34)36-23(2,3)4/h6,8,10-11,15,17H,7,9,12H2,1-5H3,(H2,28,33)(H,29,30)/t15-,17+/m1/s1.

What are the key properties of tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate?

tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 509.53 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 178140958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).