2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide

C28H25F2N5O2 — CID 118515851

IUPAC2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide
SMILESCCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)n1
InChIInChI=1S/C28H25F2N5O2/c1-3-34-16-15-25(33-34)32-26(36)18-13-14-23-24(17-18)35(4-2)27(31-23)28(37,19-9-5-7-11-21(19)29)20-10-6-8-12-22(20)30/h5-17,37H,3-4H2,1-2H3,(H,32,33,36)
InChIKeyWUXBUVZLUQYCIC-UHFFFAOYSA-N
MW501.54 g/mol
LogP5.09
Rot. Bonds7

About 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide

2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide (PubChem CID 118515851) has the molecular formula C28H25F2N5O2 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide
PubChem CID118515851
Molecular FormulaC28H25F2N5O2
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC Name2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide
SMILESCCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)n1
InChIInChI=1S/C28H25F2N5O2/c1-3-34-16-15-25(33-34)32-26(36)18-13-14-23-24(17-18)35(4-2)27(31-23)28(37,19-9-5-7-11-21(19)29)20-10-6-8-12-22(20)30/h5-17,37H,3-4H2,1-2H3,(H,32,33,36)
InChIKeyWUXBUVZLUQYCIC-UHFFFAOYSA-N
XLogP5.09
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide (CID 118515851) is 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide is CCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)n1.
What is the InChIKey of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide?
The InChIKey is WUXBUVZLUQYCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O2/c1-3-34-16-15-25(33-34)32-26(36)18-13-14-23-24(17-18)35(4-2)27(31-23)28(37,19-9-5-7-11-21(19)29)20-10-6-8-12-22(20)30/h5-17,37H,3-4H2,1-2H3,(H,32,33,36).
What are the key properties of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide?
2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethylpyrazol-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 118515851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).