3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide

C26H28F4N2O4 — CID 56940899

IUPAC3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
SMILESCCc1cc(C(=O)c2ccc(F)c(OC(F)(F)F)c2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H28F4N2O4/c1-3-14-8-19(23(33)15-4-5-18(27)20(9-15)36-26(28,29)30)32(2)22(14)24(34)31-21-16-6-13-7-17(21)12-25(35,10-13)11-16/h4-5,8-9,13,16-17,21,35H,3,6-7,10-12H2,1-2H3,(H,31,34)
InChIKeyVDWKBUGVEIOCRA-UHFFFAOYSA-N
MW508.51 g/mol
LogP4.53
Rot. Bonds6

About 3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide

3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide (PubChem CID 56940899) has the molecular formula C26H28F4N2O4 and a molecular weight of 508.51 g/mol. Its IUPAC name is 3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
PubChem CID56940899
Molecular FormulaC26H28F4N2O4
Molecular Weight508.51 g/mol
Exact Mass508.20
IUPAC Name3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
SMILESCCc1cc(C(=O)c2ccc(F)c(OC(F)(F)F)c2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H28F4N2O4/c1-3-14-8-19(23(33)15-4-5-18(27)20(9-15)36-26(28,29)30)32(2)22(14)24(34)31-21-16-6-13-7-17(21)12-25(35,10-13)11-16/h4-5,8-9,13,16-17,21,35H,3,6-7,10-12H2,1-2H3,(H,31,34)
InChIKeyVDWKBUGVEIOCRA-UHFFFAOYSA-N
XLogP4.53
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide (CID 56940899) is 3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide is CCc1cc(C(=O)c2ccc(F)c(OC(F)(F)F)c2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is VDWKBUGVEIOCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N2O4/c1-3-14-8-19(23(33)15-4-5-18(27)20(9-15)36-26(28,29)30)32(2)22(14)24(34)31-21-16-6-13-7-17(21)12-25(35,10-13)11-16/h4-5,8-9,13,16-17,21,35H,3,6-7,10-12H2,1-2H3,(H,31,34).
What are the key properties of 3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide?
3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 508.51 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 56940899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).