(1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone

C18H21F3N4O3 — CID 2314208

IUPAC(1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
SMILESCCn1c(C)nc2cc(C(=O)N3N/C(=C\COC)C[C@]3(O)C(F)(F)F)ccc21
InChIInChI=1S/C18H21F3N4O3/c1-4-24-11(2)22-14-9-12(5-6-15(14)24)16(26)25-17(27,18(19,20)21)10-13(23-25)7-8-28-3/h5-7,9,23,27H,4,8,10H2,1-3H3/b13-7-/t17-/m0/s1
InChIKeyZREVWMRHPPUGTG-FUIJVIPGSA-N
MW398.39 g/mol
LogP2.50
Rot. Bonds4

About (1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone

(1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone (PubChem CID 2314208) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is (1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
PubChem CID2314208
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name(1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
SMILESCCn1c(C)nc2cc(C(=O)N3N/C(=C\COC)C[C@]3(O)C(F)(F)F)ccc21
InChIInChI=1S/C18H21F3N4O3/c1-4-24-11(2)22-14-9-12(5-6-15(14)24)16(26)25-17(27,18(19,20)21)10-13(23-25)7-8-28-3/h5-7,9,23,27H,4,8,10H2,1-3H3/b13-7-/t17-/m0/s1
InChIKeyZREVWMRHPPUGTG-FUIJVIPGSA-N
XLogP2.50
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
The IUPAC name of (1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone (CID 2314208) is (1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone.
What is the SMILES notation for (1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
The canonical SMILES for (1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone is CCn1c(C)nc2cc(C(=O)N3N/C(=C\COC)C[C@]3(O)C(F)(F)F)ccc21.
What is the InChIKey of (1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
The InChIKey is ZREVWMRHPPUGTG-FUIJVIPGSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-4-24-11(2)22-14-9-12(5-6-15(14)24)16(26)25-17(27,18(19,20)21)10-13(23-25)7-8-28-3/h5-7,9,23,27H,4,8,10H2,1-3H3/b13-7-/t17-/m0/s1.
What are the key properties of (1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone?
(1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone has a molecular weight of 398.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2-methylbenzimidazol-5-yl)-[(3Z,5S)-5-hydroxy-3-(2-methoxyethylidene)-5-(trifluoromethyl)pyrazolidin-1-yl]methanone is sourced from PubChem (CID 2314208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).