N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

C17H15F3N4O3S — CID 175710035

IUPACN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)nc1
InChIInChI=1S/C17H15F3N4O3S/c1-2-28(26,27)12-5-4-11(21-9-12)8-22-15(25)10-3-6-13-14(7-10)24-16(23-13)17(18,19)20/h3-7,9H,2,8H2,1H3,(H,22,25)(H,23,24)
InChIKeyAMBRASUPAMQUFA-UHFFFAOYSA-N
MW412.39 g/mol
LogP2.70
Rot. Bonds5

About N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 175710035) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
PubChem CID175710035
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)nc1
InChIInChI=1S/C17H15F3N4O3S/c1-2-28(26,27)12-5-4-11(21-9-12)8-22-15(25)10-3-6-13-14(7-10)24-16(23-13)17(18,19)20/h3-7,9H,2,8H2,1H3,(H,22,25)(H,23,24)
InChIKeyAMBRASUPAMQUFA-UHFFFAOYSA-N
XLogP2.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (CID 175710035) is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)nc1.
What is the InChIKey of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is AMBRASUPAMQUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c1-2-28(26,27)12-5-4-11(21-9-12)8-22-15(25)10-3-6-13-14(7-10)24-16(23-13)17(18,19)20/h3-7,9H,2,8H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 412.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 175710035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).