cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

C26H30ClFN4O5 — CID 134137047

IUPACcyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(C(=O)OC3CCCCC3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C26H30ClFN4O5/c1-16-23(27)19(15-22(24(16)28)32(35)36)25(33)29-20-14-17(26(34)37-18-6-4-3-5-7-18)8-9-21(20)31-12-10-30(2)11-13-31/h8-9,14-15,18H,3-7,10-13H2,1-2H3,(H,29,33)
InChIKeyNTIQYFYUMZEOGI-UHFFFAOYSA-N
MW533.00 g/mol
LogP5.19
Rot. Bonds6

About cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 134137047) has the molecular formula C26H30ClFN4O5 and a molecular weight of 533.00 g/mol. Its IUPAC name is cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namecyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID134137047
Molecular FormulaC26H30ClFN4O5
Molecular Weight533.00 g/mol
Exact Mass532.19
IUPAC Namecyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(C(=O)OC3CCCCC3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C26H30ClFN4O5/c1-16-23(27)19(15-22(24(16)28)32(35)36)25(33)29-20-14-17(26(34)37-18-6-4-3-5-7-18)8-9-21(20)31-12-10-30(2)11-13-31/h8-9,14-15,18H,3-7,10-13H2,1-2H3,(H,29,33)
InChIKeyNTIQYFYUMZEOGI-UHFFFAOYSA-N
XLogP5.19
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.00
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate with MolForge

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Related Compounds

cyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 134143930
cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 134144485
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 17274872
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 35355020
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 26900785
4-fluoro-3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
CID 127046421
(1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate
CID 60631318
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
cycloheptyl 3-chloro-4-nitrobenzoate
CID 82787488
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (CID 134137047) is cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(C(=O)OC3CCCCC3)ccc2N2CCN(C)CC2)c1Cl.
What is the InChIKey of cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is NTIQYFYUMZEOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O5/c1-16-23(27)19(15-22(24(16)28)32(35)36)25(33)29-20-14-17(26(34)37-18-6-4-3-5-7-18)8-9-21(20)31-12-10-30(2)11-13-31/h8-9,14-15,18H,3-7,10-13H2,1-2H3,(H,29,33).
What are the key properties of cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 533.00 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 134137047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).