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

C21H20FN5O4 — CID 25388894

IUPACN-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20FN5O4/c1-13-3-4-15(11-17(13)27(30)31)21(29)24-12-18(28)25-19(20-23-9-10-26(20)2)14-5-7-16(22)8-6-14/h3-11,19H,12H2,1-2H3,(H,24,29)(H,25,28)/t19-/m0/s1
InChIKeyPOJFCPCQEVPUBT-IBGZPJMESA-N
MW425.42 g/mol
LogP2.41
Rot. Bonds7

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

N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide (PubChem CID 25388894) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
PubChem CID25388894
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC NameN-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20FN5O4/c1-13-3-4-15(11-17(13)27(30)31)21(29)24-12-18(28)25-19(20-23-9-10-26(20)2)14-5-7-16(22)8-6-14/h3-11,19H,12H2,1-2H3,(H,24,29)(H,25,28)/t19-/m0/s1
InChIKeyPOJFCPCQEVPUBT-IBGZPJMESA-N
XLogP2.41
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 25404931
N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methylbenzamide
CID 25358357
N-[2-[[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25369027
4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 26076514
N-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 25358256
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-dimethylbenzamide
CID 25367440
2,4-difluoro-N-[2-[[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 24609771
N-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25358696
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 25388837
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 25371569
N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-methylphenyl)acetamide
CID 25338605
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methoxypropanamide
CID 110429258

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide (CID 25388894) is N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCC(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is POJFCPCQEVPUBT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-13-3-4-15(11-17(13)27(30)31)21(29)24-12-18(28)25-19(20-23-9-10-26(20)2)14-5-7-16(22)8-6-14/h3-11,19H,12H2,1-2H3,(H,24,29)(H,25,28)/t19-/m0/s1.
What are the key properties of N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide?
N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 425.42 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 25388894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).