2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide

C23H23F3N4O — CID 11270303

IUPAC2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide
SMILESCC1(C)NC(C)(C)C(c2nc3c(C(N)=O)cccc3[nH]2)=C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N4O/c1-21(2)16(12-7-5-8-13(11-12)23(24,25)26)17(22(3,4)30-21)20-28-15-10-6-9-14(19(27)31)18(15)29-20/h5-11,30H,1-4H3,(H2,27,31)(H,28,29)
InChIKeyUEGCCCVWIUOBDC-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.75
Rot. Bonds3

About 2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide

2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 11270303) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide
PubChem CID11270303
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Name2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide
SMILESCC1(C)NC(C)(C)C(c2nc3c(C(N)=O)cccc3[nH]2)=C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N4O/c1-21(2)16(12-7-5-8-13(11-12)23(24,25)26)17(22(3,4)30-21)20-28-15-10-6-9-14(19(27)31)18(15)29-20/h5-11,30H,1-4H3,(H2,27,31)(H,28,29)
InChIKeyUEGCCCVWIUOBDC-UHFFFAOYSA-N
XLogP4.75
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide (CID 11270303) is 2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide is CC1(C)NC(C)(C)C(c2nc3c(C(N)=O)cccc3[nH]2)=C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is UEGCCCVWIUOBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-21(2)16(12-7-5-8-13(11-12)23(24,25)26)17(22(3,4)30-21)20-28-15-10-6-9-14(19(27)31)18(15)29-20/h5-11,30H,1-4H3,(H2,27,31)(H,28,29).
What are the key properties of 2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide?
2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 4.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,5,5-tetramethyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 11270303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).