N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide

C18H15FN4O3 — CID 41036704

IUPACN-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
SMILESCn1ccnc1[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1F
InChIInChI=1S/C18H15FN4O3/c1-22-11-10-20-17(22)16(14-4-2-3-5-15(14)19)21-18(24)12-6-8-13(9-7-12)23(25)26/h2-11,16H,1H3,(H,21,24)/t16-/m0/s1
InChIKeyFQDLXRATLNOAHO-INIZCTEOSA-N
MW354.34 g/mol
LogP2.99
Rot. Bonds5

About N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide

N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide (PubChem CID 41036704) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
PubChem CID41036704
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC NameN-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
SMILESCn1ccnc1[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1F
InChIInChI=1S/C18H15FN4O3/c1-22-11-10-20-17(22)16(14-4-2-3-5-15(14)19)21-18(24)12-6-8-13(9-7-12)23(25)26/h2-11,16H,1H3,(H,21,24)/t16-/m0/s1
InChIKeyFQDLXRATLNOAHO-INIZCTEOSA-N
XLogP2.99
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.99
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

2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 46528290
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(methoxymethyl)benzamide
CID 18102497
N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 34164693
2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 25367813
4-fluoro-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 51269372
N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 27900346
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 51269163
1-[(1R)-1-(2-fluorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36517557
2,3-dichloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 42923192
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 40939581
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25388797
5-bromo-2-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25348091

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide?
The IUPAC name of N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide (CID 41036704) is N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide is Cn1ccnc1[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1F.
What is the InChIKey of N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide?
The InChIKey is FQDLXRATLNOAHO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15FN4O3/c1-22-11-10-20-17(22)16(14-4-2-3-5-15(14)19)21-18(24)12-6-8-13(9-7-12)23(25)26/h2-11,16H,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide?
N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide has a molecular weight of 354.34 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 41036704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).