N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide

C112H100F12N18O8 — CID 163942610

IUPACN-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESNCCCCOc1cc(CN(Cc2ccccn2)Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc(CN(Cc2ccccn2)Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)c1.O=C(Nc1cccc(CN(Cc2cc(CN(Cc3ccccn3)Cc3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)n3)cc(OCCCCN3C(=O)c4ccccc4C3=O)c2)Cc2ccccn2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C60H51F6N9O5.C52H49F6N9O3/c61-59(62,63)44-23-19-42(20-24-44)55(76)71-53-17-9-13-48(69-53)38-73(36-46-11-3-5-27-67-46)34-40-31-41(33-50(32-40)80-30-8-7-29-75-57(78)51-15-1-2-16-52(51)58(75)79)35-74(37-47-12-4-6-28-68-47)39-49-14-10-18-54(70-49)72-56(77)43-21-25-45(26-22-43)60(64,65)66;53-51(54,55)40-19-15-38(16-20-40)49(68)64-47-13-7-11-44(62-47)34-66(32-42-9-1-4-24-60-42)30-36-27-37(29-46(28-36)70-26-6-3-23-59)31-67(33-43-10-2-5-25-61-43)35-45-12-8-14-48(63-45)65-50(69)39-17-21-41(22-18-39)52(56,57)58/h1-6,9-28,31-33H,7-8,29-30,34-39H2,(H,69,71,76)(H,70,72,77);1-2,4-5,7-22,24-25,27-29H,3,6,23,26,30-35,59H2,(H,62,64,68)(H,63,65,69)
InChIKeyRSIBGAQTOWYOML-UHFFFAOYSA-N
MW2054.13 g/mol
LogP22.00
Rot. Bonds43

About N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide

N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 163942610) has the molecular formula C112H100F12N18O8 and a molecular weight of 2054.13 g/mol. Its IUPAC name is N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID163942610
Molecular FormulaC112H100F12N18O8
Molecular Weight2054.13 g/mol
Exact Mass2052.78
IUPAC NameN-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESNCCCCOc1cc(CN(Cc2ccccn2)Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc(CN(Cc2ccccn2)Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)c1.O=C(Nc1cccc(CN(Cc2cc(CN(Cc3ccccn3)Cc3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)n3)cc(OCCCCN3C(=O)c4ccccc4C3=O)c2)Cc2ccccn2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C60H51F6N9O5.C52H49F6N9O3/c61-59(62,63)44-23-19-42(20-24-44)55(76)71-53-17-9-13-48(69-53)38-73(36-46-11-3-5-27-67-46)34-40-31-41(33-50(32-40)80-30-8-7-29-75-57(78)51-15-1-2-16-52(51)58(75)79)35-74(37-47-12-4-6-28-68-47)39-49-14-10-18-54(70-49)72-56(77)43-21-25-45(26-22-43)60(64,65)66;53-51(54,55)40-19-15-38(16-20-40)49(68)64-47-13-7-11-44(62-47)34-66(32-42-9-1-4-24-60-42)30-36-27-37(29-46(28-36)70-26-6-3-23-59)31-67(33-43-10-2-5-25-61-43)35-45-12-8-14-48(63-45)65-50(69)39-17-21-41(22-18-39)52(56,57)58/h1-6,9-28,31-33H,7-8,29-30,34-39H2,(H,69,71,76)(H,70,72,77);1-2,4-5,7-22,24-25,27-29H,3,6,23,26,30-35,59H2,(H,62,64,68)(H,63,65,69)
InChIKeyRSIBGAQTOWYOML-UHFFFAOYSA-N
XLogP22.00
TPSA314.34 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds43
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002054.13
LogP ≤ 522.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide
CID 162509957
N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(2-morpholin-4-ylacetyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-morpholin-4-ylacetamide
CID 162510059
N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-pyridinyl]methyl-pyridin-2-ylamino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-[2-(2-methoxyethoxy)ethoxy]acetamide
CID 166917060
6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc
CID 165382399
4-[3,5-bis[[pyridin-2-ylmethyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]butan-1-amine
CID 167528390
2-[4-[3,5-bis(hydroxymethyl)phenoxy]butyl]isoindole-1,3-dione
CID 86019288
methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate
CID 163595303
ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate
CID 159619758
2-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]ethyl]isoindole-1,3-dione
CID 154728853
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29129723
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 32700452
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767496

Frequently Asked Questions

What is the IUPAC name of N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide (CID 163942610) is N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide is NCCCCOc1cc(CN(Cc2ccccn2)Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc(CN(Cc2ccccn2)Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)n2)c1.O=C(Nc1cccc(CN(Cc2cc(CN(Cc3ccccn3)Cc3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)n3)cc(OCCCCN3C(=O)c4ccccc4C3=O)c2)Cc2ccccn2)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is RSIBGAQTOWYOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H51F6N9O5.C52H49F6N9O3/c61-59(62,63)44-23-19-42(20-24-44)55(76)71-53-17-9-13-48(69-53)38-73(36-46-11-3-5-27-67-46)34-40-31-41(33-50(32-40)80-30-8-7-29-75-57(78)51-15-1-2-16-52(51)58(75)79)35-74(37-47-12-4-6-28-68-47)39-49-14-10-18-54(70-49)72-56(77)43-21-25-45(26-22-43)60(64,65)66;53-51(54,55)40-19-15-38(16-20-40)49(68)64-47-13-7-11-44(62-47)34-66(32-42-9-1-4-24-60-42)30-36-27-37(29-46(28-36)70-26-6-3-23-59)31-67(33-43-10-2-5-25-61-43)35-45-12-8-14-48(63-45)65-50(69)39-17-21-41(22-18-39)52(56,57)58/h1-6,9-28,31-33H,7-8,29-30,34-39H2,(H,69,71,76)(H,70,72,77);1-2,4-5,7-22,24-25,27-29H,3,6,23,26,30-35,59H2,(H,62,64,68)(H,63,65,69).
What are the key properties of N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide?
N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 2054.13 g/mol, XLogP of 22.00, 43 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[[3-(4-aminobutoxy)-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide;N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[pyridin-2-ylmethyl-[[6-[[4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]methyl]amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 163942610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).