2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide

C28H25F2N5O3 — CID 126726433

IUPAC2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide
SMILESCCn1cc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CCO)c3c2)cn1
InChIInChI=1S/C28H25F2N5O3/c1-2-34-17-19(16-31-34)32-26(37)18-11-12-24-25(15-18)35(13-14-36)27(33-24)28(38,20-7-3-5-9-22(20)29)21-8-4-6-10-23(21)30/h3-12,15-17,36,38H,2,13-14H2,1H3,(H,32,37)
InChIKeySNHPXXIWKXDIMS-UHFFFAOYSA-N
MW517.54 g/mol
LogP4.06
Rot. Bonds8

About 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide

2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide (PubChem CID 126726433) has the molecular formula C28H25F2N5O3 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide
PubChem CID126726433
Molecular FormulaC28H25F2N5O3
Molecular Weight517.54 g/mol
Exact Mass517.19
IUPAC Name2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide
SMILESCCn1cc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CCO)c3c2)cn1
InChIInChI=1S/C28H25F2N5O3/c1-2-34-17-19(16-31-34)32-26(37)18-11-12-24-25(15-18)35(13-14-36)27(33-24)28(38,20-7-3-5-9-22(20)29)21-8-4-6-10-23(21)30/h3-12,15-17,36,38H,2,13-14H2,1H3,(H,32,37)
InChIKeySNHPXXIWKXDIMS-UHFFFAOYSA-N
XLogP4.06
TPSA105.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide (CID 126726433) is 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide is CCn1cc(NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CCO)c3c2)cn1.
What is the InChIKey of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide?
The InChIKey is SNHPXXIWKXDIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O3/c1-2-34-17-19(16-31-34)32-26(37)18-11-12-24-25(15-18)35(13-14-36)27(33-24)28(38,20-7-3-5-9-22(20)29)21-8-4-6-10-23(21)30/h3-12,15-17,36,38H,2,13-14H2,1H3,(H,32,37).
What are the key properties of 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide?
2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide has a molecular weight of 517.54 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-fluorophenyl)-hydroxymethyl]-N-(1-ethylpyrazol-4-yl)-3-(2-hydroxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 126726433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).