N-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide

C45H47F3N6O5 — CID 70118855

IUPACN-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide
SMILESCCC(CC(CNC(=O)c1ccccc1)c1cccc(OC)c1)N1CCC(C(=O)c2nc3c(C(=O)c4nc5ccccc5n4CCOCC(F)(F)F)cccc3[nH]2)CC1
InChIInChI=1S/C45H47F3N6O5/c1-3-33(25-32(31-13-9-14-34(26-31)58-2)27-49-44(57)30-11-5-4-6-12-30)53-21-19-29(20-22-53)40(55)42-50-37-17-10-15-35(39(37)52-42)41(56)43-51-36-16-7-8-18-38(36)54(43)23-24-59-28-45(46,47)48/h4-18,26,29,32-33H,3,19-25,27-28H2,1-2H3,(H,49,57)(H,50,52)
InChIKeyQPQZQEYLKZDNEK-UHFFFAOYSA-N
MW808.90 g/mol
LogP8.01
Rot. Bonds17

About N-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide

N-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide (PubChem CID 70118855) has the molecular formula C45H47F3N6O5 and a molecular weight of 808.90 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide
PubChem CID70118855
Molecular FormulaC45H47F3N6O5
Molecular Weight808.90 g/mol
Exact Mass808.36
IUPAC NameN-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide
SMILESCCC(CC(CNC(=O)c1ccccc1)c1cccc(OC)c1)N1CCC(C(=O)c2nc3c(C(=O)c4nc5ccccc5n4CCOCC(F)(F)F)cccc3[nH]2)CC1
InChIInChI=1S/C45H47F3N6O5/c1-3-33(25-32(31-13-9-14-34(26-31)58-2)27-49-44(57)30-11-5-4-6-12-30)53-21-19-29(20-22-53)40(55)42-50-37-17-10-15-35(39(37)52-42)41(56)43-51-36-16-7-8-18-38(36)54(43)23-24-59-28-45(46,47)48/h4-18,26,29,32-33H,3,19-25,27-28H2,1-2H3,(H,49,57)(H,50,52)
InChIKeyQPQZQEYLKZDNEK-UHFFFAOYSA-N
XLogP8.01
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.90
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide?
The IUPAC name of N-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide (CID 70118855) is N-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide is CCC(CC(CNC(=O)c1ccccc1)c1cccc(OC)c1)N1CCC(C(=O)c2nc3c(C(=O)c4nc5ccccc5n4CCOCC(F)(F)F)cccc3[nH]2)CC1.
What is the InChIKey of N-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide?
The InChIKey is QPQZQEYLKZDNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F3N6O5/c1-3-33(25-32(31-13-9-14-34(26-31)58-2)27-49-44(57)30-11-5-4-6-12-30)53-21-19-29(20-22-53)40(55)42-50-37-17-10-15-35(39(37)52-42)41(56)43-51-36-16-7-8-18-38(36)54(43)23-24-59-28-45(46,47)48/h4-18,26,29,32-33H,3,19-25,27-28H2,1-2H3,(H,49,57)(H,50,52).
What are the key properties of N-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide?
N-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide has a molecular weight of 808.90 g/mol, XLogP of 8.01, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)-4-[4-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]hexyl]benzamide is sourced from PubChem (CID 70118855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).