tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate

C33H41F2N5O4 — CID 166344933

About tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 166344933) has the molecular formula C33H41F2N5O4 and a molecular weight of 609.72 g/mol. Its IUPAC name is tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 166344933
• Molecular Formula: C33H41F2N5O4
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.31
• IUPAC Name: tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate
• SMILES: COc1cc(C2CCCN(C(=O)c3ccc(C)cc3-n3cc(CC4CCN(C(=O)OC(C)(C)C)CC4)nn3)C2)cc(F)c1F
• InChI: InChI=1S/C33H41F2N5O4/c1-21-8-9-26(31(41)39-12-6-7-23(19-39)24-17-27(34)30(35)29(18-24)43-5)28(15-21)40-20-25(36-37-40)16-22-10-13-38(14-11-22)32(42)44-33(2,3)4/h8-9,15,17-18,20,22-23H,6-7,10-14,16,19H2,1-5H3
• InChIKey: WTOVZFQBRJIBGK-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 89.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate (CID 166344933) is tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate is COc1cc(C2CCCN(C(=O)c3ccc(C)cc3-n3cc(CC4CCN(C(=O)OC(C)(C)C)CC4)nn3)C2)cc(F)c1F.

What is the InChIKey of tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate?

The InChIKey is WTOVZFQBRJIBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2N5O4/c1-21-8-9-26(31(41)39-12-6-7-23(19-39)24-17-27(34)30(35)29(18-24)43-5)28(15-21)40-20-25(36-37-40)16-22-10-13-38(14-11-22)32(42)44-33(2,3)4/h8-9,15,17-18,20,22-23H,6-7,10-14,16,19H2,1-5H3.

What are the key properties of tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 609.72 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[2-[3-(3,4-difluoro-5-methoxyphenyl)piperidine-1-carbonyl]-5-methylphenyl]triazol-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166344933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).