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

C26H31ClFN3O3 — CID 134143930

IUPACcyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCc1c(F)ccc(C(=O)Nc2cc(C(=O)OC3CCCCC3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C26H31ClFN3O3/c1-17-21(28)10-9-20(24(17)27)25(32)29-22-16-18(26(33)34-19-6-4-3-5-7-19)8-11-23(22)31-14-12-30(2)13-15-31/h8-11,16,19H,3-7,12-15H2,1-2H3,(H,29,32)
InChIKeyATXIWJPPCIZTFI-UHFFFAOYSA-N
MW488.00 g/mol
LogP5.28
Rot. Bonds5

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

cyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 134143930) has the molecular formula C26H31ClFN3O3 and a molecular weight of 488.00 g/mol. Its IUPAC name is cyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namecyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID134143930
Molecular FormulaC26H31ClFN3O3
Molecular Weight488.00 g/mol
Exact Mass487.20
IUPAC Namecyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCc1c(F)ccc(C(=O)Nc2cc(C(=O)OC3CCCCC3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C26H31ClFN3O3/c1-17-21(28)10-9-20(24(17)27)25(32)29-22-16-18(26(33)34-19-6-4-3-5-7-19)8-11-23(22)31-14-12-30(2)13-15-31/h8-11,16,19H,3-7,12-15H2,1-2H3,(H,29,32)
InChIKeyATXIWJPPCIZTFI-UHFFFAOYSA-N
XLogP5.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.00
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 134137047
cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 134144485
2-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-fluorobenzamide
CID 35355092
N-[5-(dimethylcarbamoyl)-2-(4-methylpiperazin-1-yl)phenyl]-2,4-difluoro-3-methylbenzamide
CID 174854329
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161
methyl 3-[(2-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 4896727
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]cyclohexanecarboxamide
CID 18082339
3-[(2-chlorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285198
methyl 3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17313569
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 26900822

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of cyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (CID 134143930) is cyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for cyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for cyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is Cc1c(F)ccc(C(=O)Nc2cc(C(=O)OC3CCCCC3)ccc2N2CCN(C)CC2)c1Cl.
What is the InChIKey of cyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is ATXIWJPPCIZTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN3O3/c1-17-21(28)10-9-20(24(17)27)25(32)29-22-16-18(26(33)34-19-6-4-3-5-7-19)8-11-23(22)31-14-12-30(2)13-15-31/h8-11,16,19H,3-7,12-15H2,1-2H3,(H,29,32).
What are the key properties of cyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
cyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 488.00 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 134143930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).