tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate

C33H34F3N5O4S — CID 167608594

About tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate

tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate (PubChem CID 167608594) has the molecular formula C33H34F3N5O4S and a molecular weight of 653.73 g/mol. Its IUPAC name is tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate
• PubChem CID: 167608594
• Molecular Formula: C33H34F3N5O4S
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.23
• IUPAC Name: tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate
• SMILES: Cc1c(Oc2c(F)cc(F)cc2F)ccc(NC(=O)c2csc(-c3ccnnc3)n2)c1N1CCC[C@@H](CCC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C33H34F3N5O4S/c1-19-27(44-30-23(35)14-22(34)15-24(30)36)9-8-25(39-31(43)26-18-46-32(40-26)21-11-12-37-38-16-21)29(19)41-13-5-6-20(17-41)7-10-28(42)45-33(2,3)4/h8-9,11-12,14-16,18,20H,5-7,10,13,17H2,1-4H3,(H,39,43)/t20-/m0/s1
• InChIKey: KSLHQAZTIWDUGA-FQEVSTJZSA-N
• XLogP: 7.71
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate?

The IUPAC name of tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate (CID 167608594) is tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate is Cc1c(Oc2c(F)cc(F)cc2F)ccc(NC(=O)c2csc(-c3ccnnc3)n2)c1N1CCC[C@@H](CCC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate?

The InChIKey is KSLHQAZTIWDUGA-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H34F3N5O4S/c1-19-27(44-30-23(35)14-22(34)15-24(30)36)9-8-25(39-31(43)26-18-46-32(40-26)21-11-12-37-38-16-21)29(19)41-13-5-6-20(17-41)7-10-28(42)45-33(2,3)4/h8-9,11-12,14-16,18,20H,5-7,10,13,17H2,1-4H3,(H,39,43)/t20-/m0/s1.

What are the key properties of tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate?

tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate has a molecular weight of 653.73 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(3S)-1-[2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate is sourced from PubChem (CID 167608594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).