N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide

C31H30ClFN6O6 — CID 66692353

About N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide

N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide (PubChem CID 66692353) has the molecular formula C31H30ClFN6O6 and a molecular weight of 637.07 g/mol. Its IUPAC name is N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide
• PubChem CID: 66692353
• Molecular Formula: C31H30ClFN6O6
• Molecular Weight: 637.07 g/mol
• Exact Mass: 636.19
• IUPAC Name: N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide
• SMILES: COc1ccccc1-c1noc(C)c1C(=O)N1CCN(c2cc(NC(=O)c3ccc(N(C)C)c(F)c3)c([N+](=O)[O-])cc2Cl)CC1
• InChI: InChI=1S/C31H30ClFN6O6/c1-18-28(29(35-45-18)20-7-5-6-8-27(20)44-4)31(41)38-13-11-37(12-14-38)25-17-23(26(39(42)43)16-21(25)32)34-30(40)19-9-10-24(36(2)3)22(33)15-19/h5-10,15-17H,11-14H2,1-4H3,(H,34,40)
• InChIKey: YPEUPAYVKCYNNT-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 134.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.07
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide?

The IUPAC name of N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide (CID 66692353) is N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide.

What is the SMILES notation for N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide?

The canonical SMILES for N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide is COc1ccccc1-c1noc(C)c1C(=O)N1CCN(c2cc(NC(=O)c3ccc(N(C)C)c(F)c3)c([N+](=O)[O-])cc2Cl)CC1.

What is the InChIKey of N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide?

The InChIKey is YPEUPAYVKCYNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O6/c1-18-28(29(35-45-18)20-7-5-6-8-27(20)44-4)31(41)38-13-11-37(12-14-38)25-17-23(26(39(42)43)16-21(25)32)34-30(40)19-9-10-24(36(2)3)22(33)15-19/h5-10,15-17H,11-14H2,1-4H3,(H,34,40).

What are the key properties of N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide?

N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide has a molecular weight of 637.07 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)-3-fluorobenzamide is sourced from PubChem (CID 66692353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).