2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

C26H28F6N4O2 — CID 10370107

IUPAC2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2C[C@H]2CCCN2)cc1
InChIInChI=1S/C26H28F6N4O2/c1-2-38-20-8-5-17(6-9-20)12-23-34-21-13-18(7-10-22(21)36(23)14-19-4-3-11-33-19)24(37)35(15-25(27,28)29)16-26(30,31)32/h5-10,13,19,33H,2-4,11-12,14-16H2,1H3/t19-/m1/s1
InChIKeyAGROOURTVBEEML-LJQANCHMSA-N
MW542.52 g/mol
LogP5.34
Rot. Bonds9

About 2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (PubChem CID 10370107) has the molecular formula C26H28F6N4O2 and a molecular weight of 542.52 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
PubChem CID10370107
Molecular FormulaC26H28F6N4O2
Molecular Weight542.52 g/mol
Exact Mass542.21
IUPAC Name2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2C[C@H]2CCCN2)cc1
InChIInChI=1S/C26H28F6N4O2/c1-2-38-20-8-5-17(6-9-20)12-23-34-21-13-18(7-10-22(21)36(23)14-19-4-3-11-33-19)24(37)35(15-25(27,28)29)16-26(30,31)32/h5-10,13,19,33H,2-4,11-12,14-16H2,1H3/t19-/m1/s1
InChIKeyAGROOURTVBEEML-LJQANCHMSA-N
XLogP5.34
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (CID 10370107) is 2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2C[C@H]2CCCN2)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The InChIKey is AGROOURTVBEEML-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28F6N4O2/c1-2-38-20-8-5-17(6-9-20)12-23-34-21-13-18(7-10-22(21)36(23)14-19-4-3-11-33-19)24(37)35(15-25(27,28)29)16-26(30,31)32/h5-10,13,19,33H,2-4,11-12,14-16H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide has a molecular weight of 542.52 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-1-[[(2R)-pyrrolidin-2-yl]methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 10370107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).