tert-butyl 4-[[4-[4-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]butyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate

C33H46F2N4O3 — CID 123217395

About tert-butyl 4-[[4-[4-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]butyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]butyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 123217395) has the molecular formula C33H46F2N4O3 and a molecular weight of 584.75 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]butyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[4-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]butyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 123217395
• Molecular Formula: C33H46F2N4O3
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.35
• IUPAC Name: tert-butyl 4-[[4-[4-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]butyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(CCCCC3CCN(c4ccc(C(C)(F)F)cc4)CC3)ccn2)CC1
• InChI: InChI=1S/C33H46F2N4O3/c1-32(2,3)42-31(41)39-21-16-27(17-22-39)37-30(40)29-23-25(13-18-36-29)8-6-5-7-24-14-19-38(20-15-24)28-11-9-26(10-12-28)33(4,34)35/h9-13,18,23-24,27H,5-8,14-17,19-22H2,1-4H3,(H,37,40)
• InChIKey: YOVLFFZEKSPAGK-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]butyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[4-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]butyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate (CID 123217395) is tert-butyl 4-[[4-[4-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]butyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[4-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]butyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[4-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]butyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc(CCCCC3CCN(c4ccc(C(C)(F)F)cc4)CC3)ccn2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[4-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]butyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is YOVLFFZEKSPAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F2N4O3/c1-32(2,3)42-31(41)39-21-16-27(17-22-39)37-30(40)29-23-25(13-18-36-29)8-6-5-7-24-14-19-38(20-15-24)28-11-9-26(10-12-28)33(4,34)35/h9-13,18,23-24,27H,5-8,14-17,19-22H2,1-4H3,(H,37,40).

What are the key properties of tert-butyl 4-[[4-[4-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]butyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[4-[4-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]butyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 584.75 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[4-[1-[4-(1,1-difluoroethyl)phenyl]piperidin-4-yl]butyl]pyridine-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 123217395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).