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

C47H51F3N6O8 — CID 67658599

IUPACN-[4-[2-(1H-benzimidazole-2-carbonyl)-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
SMILESCOc1cccc(C(CCN2CCC(C(=O)c3nc4ccccc4n3CCOCC(F)(F)F)CC2C(=O)c2nc3ccccc3[nH]2)CN(C)C(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C47H51F3N6O8/c1-54(46(59)32-25-39(61-3)43(63-5)40(26-32)62-4)27-31(29-11-10-12-33(23-29)60-2)18-20-55-19-17-30(24-38(55)42(58)44-51-34-13-6-7-14-35(34)52-44)41(57)45-53-36-15-8-9-16-37(36)56(45)21-22-64-28-47(48,49)50/h6-16,23,25-26,30-31,38H,17-22,24,27-28H2,1-5H3,(H,51,52)
InChIKeyNHXBBEASKZKGSV-UHFFFAOYSA-N
MW884.95 g/mol
LogP7.62
Rot. Bonds19

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

N-[4-[2-(1H-benzimidazole-2-carbonyl)-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 67658599) has the molecular formula C47H51F3N6O8 and a molecular weight of 884.95 g/mol. Its IUPAC name is N-[4-[2-(1H-benzimidazole-2-carbonyl)-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(1H-benzimidazole-2-carbonyl)-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
PubChem CID67658599
Molecular FormulaC47H51F3N6O8
Molecular Weight884.95 g/mol
Exact Mass884.37
IUPAC NameN-[4-[2-(1H-benzimidazole-2-carbonyl)-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
SMILESCOc1cccc(C(CCN2CCC(C(=O)c3nc4ccccc4n3CCOCC(F)(F)F)CC2C(=O)c2nc3ccccc3[nH]2)CN(C)C(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C47H51F3N6O8/c1-54(46(59)32-25-39(61-3)43(63-5)40(26-32)62-4)27-31(29-11-10-12-33(23-29)60-2)18-20-55-19-17-30(24-38(55)42(58)44-51-34-13-6-7-14-35(34)52-44)41(57)45-53-36-15-8-9-16-37(36)56(45)21-22-64-28-47(48,49)50/h6-16,23,25-26,30-31,38H,17-22,24,27-28H2,1-5H3,(H,51,52)
InChIKeyNHXBBEASKZKGSV-UHFFFAOYSA-N
XLogP7.62
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 ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-[4-[2-(1H-benzimidazole-2-carbonyl)-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?
The IUPAC name of N-[4-[2-(1H-benzimidazole-2-carbonyl)-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 67658599) is N-[4-[2-(1H-benzimidazole-2-carbonyl)-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide.
What is the SMILES notation for N-[4-[2-(1H-benzimidazole-2-carbonyl)-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?
The canonical SMILES for N-[4-[2-(1H-benzimidazole-2-carbonyl)-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide is COc1cccc(C(CCN2CCC(C(=O)c3nc4ccccc4n3CCOCC(F)(F)F)CC2C(=O)c2nc3ccccc3[nH]2)CN(C)C(=O)c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of N-[4-[2-(1H-benzimidazole-2-carbonyl)-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?
The InChIKey is NHXBBEASKZKGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51F3N6O8/c1-54(46(59)32-25-39(61-3)43(63-5)40(26-32)62-4)27-31(29-11-10-12-33(23-29)60-2)18-20-55-19-17-30(24-38(55)42(58)44-51-34-13-6-7-14-35(34)52-44)41(57)45-53-36-15-8-9-16-37(36)56(45)21-22-64-28-47(48,49)50/h6-16,23,25-26,30-31,38H,17-22,24,27-28H2,1-5H3,(H,51,52).
What are the key properties of N-[4-[2-(1H-benzimidazole-2-carbonyl)-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide?
N-[4-[2-(1H-benzimidazole-2-carbonyl)-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 884.95 g/mol, XLogP of 7.62, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1H-benzimidazole-2-carbonyl)-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 67658599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).