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

C18H14ClFN4O3 — CID 46528290

IUPAC2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
SMILESCn1ccnc1C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F
InChIInChI=1S/C18H14ClFN4O3/c1-23-9-8-21-17(23)16(13-4-2-3-5-15(13)20)22-18(25)12-7-6-11(24(26)27)10-14(12)19/h2-10,16H,1H3,(H,22,25)
InChIKeyDVRWWIWNIJJKCZ-UHFFFAOYSA-N
MW388.79 g/mol
LogP3.64
Rot. Bonds5

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

2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide (PubChem CID 46528290) has the molecular formula C18H14ClFN4O3 and a molecular weight of 388.79 g/mol. Its IUPAC name is 2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
PubChem CID46528290
Molecular FormulaC18H14ClFN4O3
Molecular Weight388.79 g/mol
Exact Mass388.07
IUPAC Name2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
SMILESCn1ccnc1C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F
InChIInChI=1S/C18H14ClFN4O3/c1-23-9-8-21-17(23)16(13-4-2-3-5-15(13)20)22-18(25)12-7-6-11(24(26)27)10-14(12)19/h2-10,16H,1H3,(H,22,25)
InChIKeyDVRWWIWNIJJKCZ-UHFFFAOYSA-N
XLogP3.64
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 53.64
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-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 41036704
2-chloro-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 25367813
5-bromo-2-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25348091
2,3-dichloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 42923192
2-(3,4-dichlorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25346268
1-(4-chlorophenyl)-3-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41430473
2-(2-chlorophenyl)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40953992
4-bromo-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 17491274
N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 27900346
2-(2,6-dichlorophenyl)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25325328
N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 34164693
2-chloro-N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 25352425

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide (CID 46528290) is 2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide is Cn1ccnc1C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F.
What is the InChIKey of 2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide?
The InChIKey is DVRWWIWNIJJKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O3/c1-23-9-8-21-17(23)16(13-4-2-3-5-15(13)20)22-18(25)12-7-6-11(24(26)27)10-14(12)19/h2-10,16H,1H3,(H,22,25).
What are the key properties of 2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide?
2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide has a molecular weight of 388.79 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 46528290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).