2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

C25H22F6N4O2S — CID 10007883

IUPAC2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2Cc2ccsc2)nc1
InChIInChI=1S/C25H22F6N4O2S/c1-2-37-19-5-4-18(32-11-19)10-22-33-20-9-17(3-6-21(20)35(22)12-16-7-8-38-13-16)23(36)34(14-24(26,27)28)15-25(29,30)31/h3-9,11,13H,2,10,12,14-15H2,1H3
InChIKeyKSMDOAOQYUCUEZ-UHFFFAOYSA-N
MW556.53 g/mol
LogP6.10
Rot. Bonds9

About 2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (PubChem CID 10007883) has the molecular formula C25H22F6N4O2S and a molecular weight of 556.53 g/mol. Its IUPAC name is 2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
PubChem CID10007883
Molecular FormulaC25H22F6N4O2S
Molecular Weight556.53 g/mol
Exact Mass556.14
IUPAC Name2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2Cc2ccsc2)nc1
InChIInChI=1S/C25H22F6N4O2S/c1-2-37-19-5-4-18(32-11-19)10-22-33-20-9-17(3-6-21(20)35(22)12-16-7-8-38-13-16)23(36)34(14-24(26,27)28)15-25(29,30)31/h3-9,11,13H,2,10,12,14-15H2,1H3
InChIKeyKSMDOAOQYUCUEZ-UHFFFAOYSA-N
XLogP6.10
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (CID 10007883) is 2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2Cc2ccsc2)nc1.
What is the InChIKey of 2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The InChIKey is KSMDOAOQYUCUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N4O2S/c1-2-37-19-5-4-18(32-11-19)10-22-33-20-9-17(3-6-21(20)35(22)12-16-7-8-38-13-16)23(36)34(14-24(26,27)28)15-25(29,30)31/h3-9,11,13H,2,10,12,14-15H2,1H3.
What are the key properties of 2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide has a molecular weight of 556.53 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxy-2-pyridinyl)methyl]-1-(thiophen-3-ylmethyl)-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 10007883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).