3,4,5-trimethoxy-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

C48H53F3N6O8 — CID 70120565

IUPAC3,4,5-trimethoxy-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
SMILESCCC(CC(CNC(=O)c1cc(OC)c(OC)c(OC)c1)c1cccc(OC)c1)N1CCC(C(=O)c2nc3c(C(=O)c4nc5ccccc5n4CCOCC(F)(F)F)cccc3[nH]2)CC1
InChIInChI=1S/C48H53F3N6O8/c1-6-33(23-32(30-11-9-12-34(24-30)61-2)27-52-47(60)31-25-39(62-3)44(64-5)40(26-31)63-4)56-19-17-29(18-20-56)42(58)45-53-37-15-10-13-35(41(37)55-45)43(59)46-54-36-14-7-8-16-38(36)57(46)21-22-65-28-48(49,50)51/h7-16,24-26,29,32-33H,6,17-23,27-28H2,1-5H3,(H,52,60)(H,53,55)
InChIKeySCWCAEUCHPCMMN-UHFFFAOYSA-N
MW898.98 g/mol
LogP8.03
Rot. Bonds20

About 3,4,5-trimethoxy-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

3,4,5-trimethoxy-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 70120565) has the molecular formula C48H53F3N6O8 and a molecular weight of 898.98 g/mol. Its IUPAC name is 3,4,5-trimethoxy-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 Name3,4,5-trimethoxy-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 CID70120565
Molecular FormulaC48H53F3N6O8
Molecular Weight898.98 g/mol
Exact Mass898.39
IUPAC Name3,4,5-trimethoxy-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
SMILESCCC(CC(CNC(=O)c1cc(OC)c(OC)c(OC)c1)c1cccc(OC)c1)N1CCC(C(=O)c2nc3c(C(=O)c4nc5ccccc5n4CCOCC(F)(F)F)cccc3[nH]2)CC1
InChIInChI=1S/C48H53F3N6O8/c1-6-33(23-32(30-11-9-12-34(24-30)61-2)27-52-47(60)31-25-39(62-3)44(64-5)40(26-31)63-4)56-19-17-29(18-20-56)42(58)45-53-37-15-10-13-35(41(37)55-45)43(59)46-54-36-14-7-8-16-38(36)57(46)21-22-65-28-48(49,50)51/h7-16,24-26,29,32-33H,6,17-23,27-28H2,1-5H3,(H,52,60)(H,53,55)
InChIKeySCWCAEUCHPCMMN-UHFFFAOYSA-N
XLogP8.03
TPSA159.13 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.98
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,4,5-trimethoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-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 3,4,5-trimethoxy-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 70120565) is 3,4,5-trimethoxy-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 3,4,5-trimethoxy-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 3,4,5-trimethoxy-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)c1cc(OC)c(OC)c(OC)c1)c1cccc(OC)c1)N1CCC(C(=O)c2nc3c(C(=O)c4nc5ccccc5n4CCOCC(F)(F)F)cccc3[nH]2)CC1.
What is the InChIKey of 3,4,5-trimethoxy-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 SCWCAEUCHPCMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53F3N6O8/c1-6-33(23-32(30-11-9-12-34(24-30)61-2)27-52-47(60)31-25-39(62-3)44(64-5)40(26-31)63-4)56-19-17-29(18-20-56)42(58)45-53-37-15-10-13-35(41(37)55-45)43(59)46-54-36-14-7-8-16-38(36)57(46)21-22-65-28-48(49,50)51/h7-16,24-26,29,32-33H,6,17-23,27-28H2,1-5H3,(H,52,60)(H,53,55).
What are the key properties of 3,4,5-trimethoxy-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?
3,4,5-trimethoxy-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 898.98 g/mol, XLogP of 8.03, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-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 70120565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).