N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide

C23H24FN3O4 — CID 42663042

IUPACN-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide
SMILESCOCCCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24FN3O4/c1-31-15-3-14-26(23(28)19-7-11-21(12-8-19)27(29)30)17-22-4-2-13-25(22)16-18-5-9-20(24)10-6-18/h2,4-13H,3,14-17H2,1H3
InChIKeyRIBJHRCHCSAVNC-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.26
Rot. Bonds10

About N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide

N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide (PubChem CID 42663042) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide
PubChem CID42663042
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC NameN-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide
SMILESCOCCCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24FN3O4/c1-31-15-3-14-26(23(28)19-7-11-21(12-8-19)27(29)30)17-22-4-2-13-25(22)16-18-5-9-20(24)10-6-18/h2,4-13H,3,14-17H2,1H3
InChIKeyRIBJHRCHCSAVNC-UHFFFAOYSA-N
XLogP4.26
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide?
The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide (CID 42663042) is N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide.
What is the SMILES notation for N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide?
The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide is COCCCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide?
The InChIKey is RIBJHRCHCSAVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-31-15-3-14-26(23(28)19-7-11-21(12-8-19)27(29)30)17-22-4-2-13-25(22)16-18-5-9-20(24)10-6-18/h2,4-13H,3,14-17H2,1H3.
What are the key properties of N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide?
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide has a molecular weight of 425.46 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide is sourced from PubChem (CID 42663042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).