N-[4-[3,5-bis[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]-2,2,2-trifluoroacetamide;bis(2-(2,2-dimethylpropyl)-1H-imidazole);bis(2-(2,2-dimethylpropyl)-1,3-thiazole);methane;4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butan-1-amine;2,2,2-trifluoro-N-[4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]acetamide

C112H157F6N21O5S2 — CID 163635780

About N-[4-[3,5-bis[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]-2,2,2-trifluoroacetamide;bis(2-(2,2-dimethylpropyl)-1H-imidazole);bis(2-(2,2-dimethylpropyl)-1,3-thiazole);methane;4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butan-1-amine;2,2,2-trifluoro-N-[4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]acetamide

N-[4-[3,5-bis[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]-2,2,2-trifluoroacetamide;bis(2-(2,2-dimethylpropyl)-1H-imidazole);bis(2-(2,2-dimethylpropyl)-1,3-thiazole);methane;4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butan-1-amine;2,2,2-trifluoro-N-[4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]acetamide (PubChem CID 163635780) has the molecular formula C112H157F6N21O5S2 and a molecular weight of 2055.75 g/mol. Its IUPAC name is N-[4-[3,5-bis[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]-2,2,2-trifluoroacetamide;bis(2-(2,2-dimethylpropyl)-1H-imidazole);bis(2-(2,2-dimethylpropyl)-1,3-thiazole);methane;4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butan-1-amine;2,2,2-trifluoro-N-[4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3,5-bis[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]-2,2,2-trifluoroacetamide;bis(2-(2,2-dimethylpropyl)-1H-imidazole);bis(2-(2,2-dimethylpropyl)-1,3-thiazole);methane;4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butan-1-amine;2,2,2-trifluoro-N-[4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]acetamide
• PubChem CID: 163635780
• Molecular Formula: C112H157F6N21O5S2
• Molecular Weight: 2055.75 g/mol
• Exact Mass: 2054.20
• IUPAC Name: N-[4-[3,5-bis[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]-2,2,2-trifluoroacetamide;bis(2-(2,2-dimethylpropyl)-1H-imidazole);bis(2-(2,2-dimethylpropyl)-1,3-thiazole);methane;4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butan-1-amine;2,2,2-trifluoro-N-[4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]acetamide
• SMILES: C.C.CC(C)(C)Cc1ncc[nH]1.CC(C)(C)Cc1ncc[nH]1.CC(C)(C)Cc1nccs1.CC(C)(C)Cc1nccs1.CN(Cc1cc(CNCc2ccccn2)cc(OCCCCN)c1)Cc1ccccn1.CN(Cc1cc(CNCc2ccccn2)cc(OCCCCNC(=O)C(F)(F)F)c1)Cc1ccccn1.O=C(NCCCCOc1cc(CNCc2ccccn2)cc(CNCc2ccccn2)c1)C(F)(F)F
• InChI: InChI=1S/C27H32F3N5O2.C26H30F3N5O2.C25H33N5O.2C8H14N2.2C8H13NS.2CH4/c1-35(20-24-9-3-5-11-33-24)19-22-14-21(17-31-18-23-8-2-4-10-32-23)15-25(16-22)37-13-7-6-12-34-26(36)27(28,29)30;27-26(28,29)25(35)34-11-5-6-12-36-24-14-20(16-30-18-22-7-1-3-9-32-22)13-21(15-24)17-31-19-23-8-2-4-10-33-23;1-30(20-24-9-3-6-12-29-24)19-22-14-21(15-25(16-22)31-13-7-4-10-26)17-27-18-23-8-2-5-11-28-23;4*1-8(2,3)6-7-9-4-5-10-7;;/h2-5,8-11,14-16,31H,6-7,12-13,17-20H2,1H3,(H,34,36);1-4,7-10,13-15,30-31H,5-6,11-12,16-19H2,(H,34,35);2-3,5-6,8-9,11-12,14-16,27H,4,7,10,13,17-20,26H2,1H3;2*4-5H,6H2,1-3H3,(H,9,10);2*4-5H,6H2,1-3H3;2*1H4
• InChIKey: HZZPOBKBBQKMCR-UHFFFAOYSA-N
• XLogP: 22.38
• TPSA: 326.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 45
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2055.75
LogP ≤ 5	22.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]-2,2,2-trifluoroacetamide;bis(2-(2,2-dimethylpropyl)-1H-imidazole);bis(2-(2,2-dimethylpropyl)-1,3-thiazole);methane;4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butan-1-amine;2,2,2-trifluoro-N-[4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]acetamide?

The IUPAC name of N-[4-[3,5-bis[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]-2,2,2-trifluoroacetamide;bis(2-(2,2-dimethylpropyl)-1H-imidazole);bis(2-(2,2-dimethylpropyl)-1,3-thiazole);methane;4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butan-1-amine;2,2,2-trifluoro-N-[4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]acetamide (CID 163635780) is N-[4-[3,5-bis[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]-2,2,2-trifluoroacetamide;bis(2-(2,2-dimethylpropyl)-1H-imidazole);bis(2-(2,2-dimethylpropyl)-1,3-thiazole);methane;4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butan-1-amine;2,2,2-trifluoro-N-[4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]acetamide.

What is the SMILES notation for N-[4-[3,5-bis[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]-2,2,2-trifluoroacetamide;bis(2-(2,2-dimethylpropyl)-1H-imidazole);bis(2-(2,2-dimethylpropyl)-1,3-thiazole);methane;4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butan-1-amine;2,2,2-trifluoro-N-[4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]acetamide?

The canonical SMILES for N-[4-[3,5-bis[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]-2,2,2-trifluoroacetamide;bis(2-(2,2-dimethylpropyl)-1H-imidazole);bis(2-(2,2-dimethylpropyl)-1,3-thiazole);methane;4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butan-1-amine;2,2,2-trifluoro-N-[4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]acetamide is C.C.CC(C)(C)Cc1ncc[nH]1.CC(C)(C)Cc1ncc[nH]1.CC(C)(C)Cc1nccs1.CC(C)(C)Cc1nccs1.CN(Cc1cc(CNCc2ccccn2)cc(OCCCCN)c1)Cc1ccccn1.CN(Cc1cc(CNCc2ccccn2)cc(OCCCCNC(=O)C(F)(F)F)c1)Cc1ccccn1.O=C(NCCCCOc1cc(CNCc2ccccn2)cc(CNCc2ccccn2)c1)C(F)(F)F.

What is the InChIKey of N-[4-[3,5-bis[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]-2,2,2-trifluoroacetamide;bis(2-(2,2-dimethylpropyl)-1H-imidazole);bis(2-(2,2-dimethylpropyl)-1,3-thiazole);methane;4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butan-1-amine;2,2,2-trifluoro-N-[4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]acetamide?

The InChIKey is HZZPOBKBBQKMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O2.C26H30F3N5O2.C25H33N5O.2C8H14N2.2C8H13NS.2CH4/c1-35(20-24-9-3-5-11-33-24)19-22-14-21(17-31-18-23-8-2-4-10-32-23)15-25(16-22)37-13-7-6-12-34-26(36)27(28,29)30;27-26(28,29)25(35)34-11-5-6-12-36-24-14-20(16-30-18-22-7-1-3-9-32-22)13-21(15-24)17-31-19-23-8-2-4-10-33-23;1-30(20-24-9-3-6-12-29-24)19-22-14-21(15-25(16-22)31-13-7-4-10-26)17-27-18-23-8-2-5-11-28-23;4*1-8(2,3)6-7-9-4-5-10-7;;/h2-5,8-11,14-16,31H,6-7,12-13,17-20H2,1H3,(H,34,36);1-4,7-10,13-15,30-31H,5-6,11-12,16-19H2,(H,34,35);2-3,5-6,8-9,11-12,14-16,27H,4,7,10,13,17-20,26H2,1H3;2*4-5H,6H2,1-3H3,(H,9,10);2*4-5H,6H2,1-3H3;2*1H4.

What are the key properties of N-[4-[3,5-bis[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]-2,2,2-trifluoroacetamide;bis(2-(2,2-dimethylpropyl)-1H-imidazole);bis(2-(2,2-dimethylpropyl)-1,3-thiazole);methane;4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butan-1-amine;2,2,2-trifluoro-N-[4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]acetamide?

N-[4-[3,5-bis[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]-2,2,2-trifluoroacetamide;bis(2-(2,2-dimethylpropyl)-1H-imidazole);bis(2-(2,2-dimethylpropyl)-1,3-thiazole);methane;4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butan-1-amine;2,2,2-trifluoro-N-[4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]acetamide has a molecular weight of 2055.75 g/mol, XLogP of 22.38, 45 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3,5-bis[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]-2,2,2-trifluoroacetamide;bis(2-(2,2-dimethylpropyl)-1H-imidazole);bis(2-(2,2-dimethylpropyl)-1,3-thiazole);methane;4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butan-1-amine;2,2,2-trifluoro-N-[4-[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-5-[(pyridin-2-ylmethylamino)methyl]phenoxy]butyl]acetamide is sourced from PubChem (CID 163635780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).