N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide

C35H64F2N6O2 — CID 155150796

IUPACN-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide
SMILESCCCCCCC1(NC(=O)C(C(C)N)C2CC3(CCCCC)CC3(C)CC(F)CN2)CNCC(F)C1N1CCN(C(C)=O)CC1
InChIInChI=1S/C35H64F2N6O2/c1-6-8-10-12-14-35(24-39-22-28(37)31(35)43-17-15-42(16-18-43)26(4)44)41-32(45)30(25(3)38)29-20-34(13-11-9-7-2)23-33(34,5)19-27(36)21-40-29/h25,27-31,39-40H,6-24,38H2,1-5H3,(H,41,45)
InChIKeyDAQZOULHDJIGGM-UHFFFAOYSA-N
MW638.93 g/mol
LogP4.32
Rot. Bonds14

About N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide

N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide (PubChem CID 155150796) has the molecular formula C35H64F2N6O2 and a molecular weight of 638.93 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide
PubChem CID155150796
Molecular FormulaC35H64F2N6O2
Molecular Weight638.93 g/mol
Exact Mass638.51
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide
SMILESCCCCCCC1(NC(=O)C(C(C)N)C2CC3(CCCCC)CC3(C)CC(F)CN2)CNCC(F)C1N1CCN(C(C)=O)CC1
InChIInChI=1S/C35H64F2N6O2/c1-6-8-10-12-14-35(24-39-22-28(37)31(35)43-17-15-42(16-18-43)26(4)44)41-32(45)30(25(3)38)29-20-34(13-11-9-7-2)23-33(34,5)19-27(36)21-40-29/h25,27-31,39-40H,6-24,38H2,1-5H3,(H,41,45)
InChIKeyDAQZOULHDJIGGM-UHFFFAOYSA-N
XLogP4.32
TPSA102.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.93
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide (CID 155150796) is N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide is CCCCCCC1(NC(=O)C(C(C)N)C2CC3(CCCCC)CC3(C)CC(F)CN2)CNCC(F)C1N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide?
The InChIKey is DAQZOULHDJIGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64F2N6O2/c1-6-8-10-12-14-35(24-39-22-28(37)31(35)43-17-15-42(16-18-43)26(4)44)41-32(45)30(25(3)38)29-20-34(13-11-9-7-2)23-33(34,5)19-27(36)21-40-29/h25,27-31,39-40H,6-24,38H2,1-5H3,(H,41,45).
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide?
N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide has a molecular weight of 638.93 g/mol, XLogP of 4.32, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)-5-fluoro-3-hexylpiperidin-3-yl]-3-amino-2-(6-fluoro-8-methyl-1-pentyl-4-azabicyclo[6.1.0]nonan-3-yl)butanamide is sourced from PubChem (CID 155150796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).