3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide

C47H51F3N6O8 — CID 67658594

IUPAC3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCOc1cccc(C(CCN2CCCCC2C(=O)c2nc3c(C(=O)c4nc5ccccc5n4CCOCC(F)(F)F)cccc3[nH]2)CN(C)C(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C47H51F3N6O8/c1-54(46(59)31-25-38(61-3)43(63-5)39(26-31)62-4)27-30(29-12-10-13-32(24-29)60-2)19-21-55-20-9-8-18-37(55)42(58)44-51-35-16-11-14-33(40(35)53-44)41(57)45-52-34-15-6-7-17-36(34)56(45)22-23-64-28-47(48,49)50/h6-7,10-17,24-26,30,37H,8-9,18-23,27-28H2,1-5H3,(H,51,53)
InChIKeyHCVPOMKZVFZLEH-UHFFFAOYSA-N
MW884.95 g/mol
LogP7.74
Rot. Bonds19

About 3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide

3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 67658594) has the molecular formula C47H51F3N6O8 and a molecular weight of 884.95 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID67658594
Molecular FormulaC47H51F3N6O8
Molecular Weight884.95 g/mol
Exact Mass884.37
IUPAC Name3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCOc1cccc(C(CCN2CCCCC2C(=O)c2nc3c(C(=O)c4nc5ccccc5n4CCOCC(F)(F)F)cccc3[nH]2)CN(C)C(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C47H51F3N6O8/c1-54(46(59)31-25-38(61-3)43(63-5)39(26-31)62-4)27-30(29-12-10-13-32(24-29)60-2)19-21-55-20-9-8-18-37(55)42(58)44-51-35-16-11-14-33(40(35)53-44)41(57)45-52-34-15-6-7-17-36(34)56(45)22-23-64-28-47(48,49)50/h6-7,10-17,24-26,30,37H,8-9,18-23,27-28H2,1-5H3,(H,51,53)
InChIKeyHCVPOMKZVFZLEH-UHFFFAOYSA-N
XLogP7.74
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.95
LogP ≤ 57.74
H-Bond Donors ≤ 51
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-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide (CID 67658594) is 3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide is COc1cccc(C(CCN2CCCCC2C(=O)c2nc3c(C(=O)c4nc5ccccc5n4CCOCC(F)(F)F)cccc3[nH]2)CN(C)C(=O)c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is HCVPOMKZVFZLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51F3N6O8/c1-54(46(59)31-25-38(61-3)43(63-5)39(26-31)62-4)27-30(29-12-10-13-32(24-29)60-2)19-21-55-20-9-8-18-37(55)42(58)44-51-35-16-11-14-33(40(35)53-44)41(57)45-52-34-15-6-7-17-36(34)56(45)22-23-64-28-47(48,49)50/h6-7,10-17,24-26,30,37H,8-9,18-23,27-28H2,1-5H3,(H,51,53).
What are the key properties of 3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide?
3,4,5-trimethoxy-N-[2-(3-methoxyphenyl)-4-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 884.95 g/mol, XLogP of 7.74, 19 rotatable bonds, 1 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-[2-[4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]-1H-benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 67658594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).