4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide

C18H16FN5O3 — CID 26076514

IUPAC4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
SMILESCn1ccnc1[C@@H](NC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C18H16FN5O3/c1-23-9-8-21-17(23)16(11-2-5-13(19)6-3-11)22-18(25)12-4-7-14(20)15(10-12)24(26)27/h2-10,16H,20H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyWKMMALFAOUUPON-INIZCTEOSA-N
MW369.36 g/mol
LogP2.57
Rot. Bonds5

About 4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide

4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide (PubChem CID 26076514) has the molecular formula C18H16FN5O3 and a molecular weight of 369.36 g/mol. Its IUPAC name is 4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
PubChem CID26076514
Molecular FormulaC18H16FN5O3
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
SMILESCn1ccnc1[C@@H](NC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C18H16FN5O3/c1-23-9-8-21-17(23)16(11-2-5-13(19)6-3-11)22-18(25)12-4-7-14(20)15(10-12)24(26)27/h2-10,16H,20H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyWKMMALFAOUUPON-INIZCTEOSA-N
XLogP2.57
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 25388894
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-dimethylbenzamide
CID 25367440
4-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzene-1,4-dicarboxamide
CID 51272974
4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
CID 41263224
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 25388837
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-iodobenzamide
CID 46685190
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 26078376
3,5-dichloro-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46512997
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 40939581
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 55457881
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethoxybenzamide
CID 46631561
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4,5-trimethoxybenzamide
CID 46516165

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide (CID 26076514) is 4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide is Cn1ccnc1[C@@H](NC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of 4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is WKMMALFAOUUPON-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16FN5O3/c1-23-9-8-21-17(23)16(11-2-5-13(19)6-3-11)22-18(25)12-4-7-14(20)15(10-12)24(26)27/h2-10,16H,20H2,1H3,(H,22,25)/t16-/m0/s1.
What are the key properties of 4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 369.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 26076514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).