N-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide

C20H19FN4O4 — CID 127034635

IUPACN-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2cc(F)ccc2n1[C@H]1CC[C@H](CO)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19FN4O4/c21-14-5-7-18-17(10-14)22-20(24(18)15-6-4-12(8-15)11-26)23-19(27)13-2-1-3-16(9-13)25(28)29/h1-3,5,7,9-10,12,15,26H,4,6,8,11H2,(H,22,23,27)/t12-,15-/m0/s1
InChIKeyDQEONMVYEBMSJA-WFASDCNBSA-N
MW398.39 g/mol
LogP3.67
Rot. Bonds5

About N-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide

N-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide (PubChem CID 127034635) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is N-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide
PubChem CID127034635
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC NameN-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1nc2cc(F)ccc2n1[C@H]1CC[C@H](CO)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19FN4O4/c21-14-5-7-18-17(10-14)22-20(24(18)15-6-4-12(8-15)11-26)23-19(27)13-2-1-3-16(9-13)25(28)29/h1-3,5,7,9-10,12,15,26H,4,6,8,11H2,(H,22,23,27)/t12-,15-/m0/s1
InChIKeyDQEONMVYEBMSJA-WFASDCNBSA-N
XLogP3.67
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(1-cyclohexyl-5-fluorobenzimidazol-2-yl)-3-(trifluoromethyl)benzamide
CID 138656728
N-[5-(ethylcarbamoylamino)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-nitrobenzamide;N-[1-[4-(hydroxymethyl)phenyl]-5-(propan-2-ylcarbamoylamino)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 158856604
N-(5-fluoro-2-hydroxyphenyl)-3-nitrobenzamide
CID 90714767
N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 2990730
N-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]-3-nitrobenzamide
CID 5008870
N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
CID 4895850
ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide
CID 159428795
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide
CID 110888918
N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide
CID 4972043
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22775598
3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide
CID 1492393
N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 138620591

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide (CID 127034635) is N-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide is O=C(Nc1nc2cc(F)ccc2n1[C@H]1CC[C@H](CO)C1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide?
The InChIKey is DQEONMVYEBMSJA-WFASDCNBSA-N. The full InChI is InChI=1S/C20H19FN4O4/c21-14-5-7-18-17(10-14)22-20(24(18)15-6-4-12(8-15)11-26)23-19(27)13-2-1-3-16(9-13)25(28)29/h1-3,5,7,9-10,12,15,26H,4,6,8,11H2,(H,22,23,27)/t12-,15-/m0/s1.
What are the key properties of N-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide?
N-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide has a molecular weight of 398.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-1-[(1S,3S)-3-(hydroxymethyl)cyclopentyl]benzimidazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 127034635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).