2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

C27H30F6N4O2 — CID 58874477

IUPAC2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(C(C)c2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2CC2CCCN2)cc1
InChIInChI=1S/C27H30F6N4O2/c1-3-39-21-9-6-18(7-10-21)17(2)24-35-22-13-19(8-11-23(22)37(24)14-20-5-4-12-34-20)25(38)36(15-26(28,29)30)16-27(31,32)33/h6-11,13,17,20,34H,3-5,12,14-16H2,1-2H3
InChIKeyIZQWZZIKQPHEJE-UHFFFAOYSA-N
MW556.55 g/mol
LogP5.91
Rot. Bonds9

About 2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (PubChem CID 58874477) has the molecular formula C27H30F6N4O2 and a molecular weight of 556.55 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
PubChem CID58874477
Molecular FormulaC27H30F6N4O2
Molecular Weight556.55 g/mol
Exact Mass556.23
IUPAC Name2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(C(C)c2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2CC2CCCN2)cc1
InChIInChI=1S/C27H30F6N4O2/c1-3-39-21-9-6-18(7-10-21)17(2)24-35-22-13-19(8-11-23(22)37(24)14-20-5-4-12-34-20)25(38)36(15-26(28,29)30)16-27(31,32)33/h6-11,13,17,20,34H,3-5,12,14-16H2,1-2H3
InChIKeyIZQWZZIKQPHEJE-UHFFFAOYSA-N
XLogP5.91
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (CID 58874477) is 2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is CCOc1ccc(C(C)c2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2CC2CCCN2)cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The InChIKey is IZQWZZIKQPHEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N4O2/c1-3-39-21-9-6-18(7-10-21)17(2)24-35-22-13-19(8-11-23(22)37(24)14-20-5-4-12-34-20)25(38)36(15-26(28,29)30)16-27(31,32)33/h6-11,13,17,20,34H,3-5,12,14-16H2,1-2H3.
What are the key properties of 2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide has a molecular weight of 556.55 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)ethyl]-1-(pyrrolidin-2-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 58874477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).