4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol

C21H19F3N4O — CID 136723701

IUPAC4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3n2CC)=C(O)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O/c1-2-28-16-9-4-3-8-15(16)26-20(28)18-17(29)12-27(19(18)25)11-13-6-5-7-14(10-13)21(22,23)24/h3-10,25,29H,2,11-12H2,1H3/b25-19-
InChIKeyHBHGVPQTGFQJHK-PLRJNAJWSA-N
MW400.40 g/mol
LogP4.84
Rot. Bonds4

About 4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol

4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol (PubChem CID 136723701) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol
PubChem CID136723701
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3n2CC)=C(O)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O/c1-2-28-16-9-4-3-8-15(16)26-20(28)18-17(29)12-27(19(18)25)11-13-6-5-7-14(10-13)21(22,23)24/h3-10,25,29H,2,11-12H2,1H3/b25-19-
InChIKeyHBHGVPQTGFQJHK-PLRJNAJWSA-N
XLogP4.84
TPSA65.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol?
The IUPAC name of 4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol (CID 136723701) is 4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3n2CC)=C(O)CN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol?
The InChIKey is HBHGVPQTGFQJHK-PLRJNAJWSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-2-28-16-9-4-3-8-15(16)26-20(28)18-17(29)12-27(19(18)25)11-13-6-5-7-14(10-13)21(22,23)24/h3-10,25,29H,2,11-12H2,1H3/b25-19-.
What are the key properties of 4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol?
4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol has a molecular weight of 400.40 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylbenzimidazol-2-yl)-5-imino-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-ol is sourced from PubChem (CID 136723701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).