1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole

C20H18F4N4O2 — CID 175535222

IUPAC1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole
SMILESC[C@@H]1CCCN(c2c([N+](=O)[O-])ccc3c2nc(C(F)(F)F)n3-c2ccccc2F)C1
InChIInChI=1S/C20H18F4N4O2/c1-12-5-4-10-26(11-12)18-16(28(29)30)9-8-15-17(18)25-19(20(22,23)24)27(15)14-7-3-2-6-13(14)21/h2-3,6-9,12H,4-5,10-11H2,1H3/t12-/m1/s1
InChIKeyOXFDVCMIRYDBTQ-GFCCVEGCSA-N
MW422.38 g/mol
LogP5.33
Rot. Bonds3

About 1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole

1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole (PubChem CID 175535222) has the molecular formula C20H18F4N4O2 and a molecular weight of 422.38 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole
PubChem CID175535222
Molecular FormulaC20H18F4N4O2
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Name1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole
SMILESC[C@@H]1CCCN(c2c([N+](=O)[O-])ccc3c2nc(C(F)(F)F)n3-c2ccccc2F)C1
InChIInChI=1S/C20H18F4N4O2/c1-12-5-4-10-26(11-12)18-16(28(29)30)9-8-15-17(18)25-19(20(22,23)24)27(15)14-7-3-2-6-13(14)21/h2-3,6-9,12H,4-5,10-11H2,1H3/t12-/m1/s1
InChIKeyOXFDVCMIRYDBTQ-GFCCVEGCSA-N
XLogP5.33
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole (CID 175535222) is 1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole is C[C@@H]1CCCN(c2c([N+](=O)[O-])ccc3c2nc(C(F)(F)F)n3-c2ccccc2F)C1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole?
The InChIKey is OXFDVCMIRYDBTQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18F4N4O2/c1-12-5-4-10-26(11-12)18-16(28(29)30)9-8-15-17(18)25-19(20(22,23)24)27(15)14-7-3-2-6-13(14)21/h2-3,6-9,12H,4-5,10-11H2,1H3/t12-/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole?
1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole has a molecular weight of 422.38 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 175535222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).