N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide

C18H15FN4O3 — CID 40939581

IUPACN-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
SMILESCn1ccnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(F)c1
InChIInChI=1S/C18H15FN4O3/c1-22-9-8-20-17(22)16(12-4-2-6-14(19)10-12)21-18(24)13-5-3-7-15(11-13)23(25)26/h2-11,16H,1H3,(H,21,24)/t16-/m1/s1
InChIKeyXCUVNCZXFBHQPE-MRXNPFEDSA-N
MW354.34 g/mol
LogP2.99
Rot. Bonds5

About N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide

N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide (PubChem CID 40939581) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
PubChem CID40939581
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC NameN-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
SMILESCn1ccnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(F)c1
InChIInChI=1S/C18H15FN4O3/c1-22-9-8-20-17(22)16(12-4-2-6-14(19)10-12)21-18(24)13-5-3-7-15(11-13)23(25)26/h2-11,16H,1H3,(H,21,24)/t16-/m1/s1
InChIKeyXCUVNCZXFBHQPE-MRXNPFEDSA-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

N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-3-carboxamide
CID 47014692
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 31503143
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide
CID 31502802
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 27900176
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethoxy-4-methylbenzamide
CID 25341523
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 51269163
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-pyrrol-1-ylbenzamide
CID 24597988
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 31359845
3-(ethylsulfamoyl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 37281759
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide
CID 25356221
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzamide
CID 51273493
2-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014672

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide (CID 40939581) is N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide is Cn1ccnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(F)c1.
What is the InChIKey of N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is XCUVNCZXFBHQPE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15FN4O3/c1-22-9-8-20-17(22)16(12-4-2-6-14(19)10-12)21-18(24)13-5-3-7-15(11-13)23(25)26/h2-11,16H,1H3,(H,21,24)/t16-/m1/s1.
What are the key properties of N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-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-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 40939581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).