3,3-diamino-2-(4-butyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide

C35H64F2N8O3 — CID 123351744

About 3,3-diamino-2-(4-butyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(4-butyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123351744) has the molecular formula C35H64F2N8O3 and a molecular weight of 682.95 g/mol. Its IUPAC name is 3,3-diamino-2-(4-butyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(4-butyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 123351744
• Molecular Formula: C35H64F2N8O3
• Molecular Weight: 682.95 g/mol
• Exact Mass: 682.51
• IUPAC Name: 3,3-diamino-2-(4-butyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide
• SMILES: CCCCC1(C)CCCC(F)CNC(C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCN(C4(C)COC4)CC3)CC2)C(N)N)C1
• InChI: InChI=1S/C35H64F2N8O3/c1-4-5-10-34(2)11-6-7-25(36)19-41-27(18-34)29(31(38)39)32(46)42-28-21-40-20-26(37)30(28)43-12-8-24(9-13-43)33(47)44-14-16-45(17-15-44)35(3)22-48-23-35/h24-31,40-41H,4-23,38-39H2,1-3H3,(H,42,46)
• InChIKey: MNIQUFOHSZEGHZ-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 141.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.95
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(4-butyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(4-butyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide (CID 123351744) is 3,3-diamino-2-(4-butyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(4-butyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(4-butyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide is CCCCC1(C)CCCC(F)CNC(C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCN(C4(C)COC4)CC3)CC2)C(N)N)C1.

What is the InChIKey of 3,3-diamino-2-(4-butyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is MNIQUFOHSZEGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64F2N8O3/c1-4-5-10-34(2)11-6-7-25(36)19-41-27(18-34)29(31(38)39)32(46)42-28-21-40-20-26(37)30(28)43-12-8-24(9-13-43)33(47)44-14-16-45(17-15-44)35(3)22-48-23-35/h24-31,40-41H,4-23,38-39H2,1-3H3,(H,42,46).

What are the key properties of 3,3-diamino-2-(4-butyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(4-butyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 682.95 g/mol, XLogP of 1.35, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(4-butyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123351744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).