3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C19H16F3N5O3 — CID 133411129

IUPAC3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)14-10-13(2-4-17(14)27(29)30)25-5-7-26(8-6-25)18(28)12-1-3-15-16(9-12)24-11-23-15/h1-4,9-11H,5-8H2,(H,23,24)
InChIKeySGQNBAJUPUGULN-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.45
Rot. Bonds3

About 3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 133411129) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID133411129
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Name3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)14-10-13(2-4-17(14)27(29)30)25-5-7-26(8-6-25)18(28)12-1-3-15-16(9-12)24-11-23-15/h1-4,9-11H,5-8H2,(H,23,24)
InChIKeySGQNBAJUPUGULN-UHFFFAOYSA-N
XLogP3.45
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
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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Related Compounds

3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808577
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CID 108547387
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
3H-benzimidazol-5-yl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814747
[4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 66863894
3H-benzimidazol-5-yl-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 2472782
3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43582193
prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 108569341
3H-benzimidazol-5-yl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 99200972

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 133411129) is 3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is SGQNBAJUPUGULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c20-19(21,22)14-10-13(2-4-17(14)27(29)30)25-5-7-26(8-6-25)18(28)12-1-3-15-16(9-12)24-11-23-15/h1-4,9-11H,5-8H2,(H,23,24).
What are the key properties of 3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 419.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 133411129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).