cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

C25H31FN4O3 — CID 134144485

IUPACcyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)OC3CCCCC3)cc2NC(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C25H31FN4O3/c1-29-11-13-30(14-12-29)23-10-8-18(25(32)33-19-5-3-2-4-6-19)16-22(23)28-24(31)17-7-9-20(26)21(27)15-17/h7-10,15-16,19H,2-6,11-14,27H2,1H3,(H,28,31)
InChIKeyAVKUOEOZJRYWPN-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.90
Rot. Bonds5

About cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 134144485) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namecyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID134144485
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Namecyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)OC3CCCCC3)cc2NC(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C25H31FN4O3/c1-29-11-13-30(14-12-29)23-10-8-18(25(32)33-19-5-3-2-4-6-19)16-22(23)28-24(31)17-7-9-20(26)21(27)15-17/h7-10,15-16,19H,2-6,11-14,27H2,1H3,(H,28,31)
InChIKeyAVKUOEOZJRYWPN-UHFFFAOYSA-N
XLogP3.90
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 3-[(2-chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 134143930
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
cyclohexyl 3-[(2-chloro-4-fluoro-3-methyl-5-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 134137047
(1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate
CID 112741420
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
CID 61276815
cyclohexyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310617
cycloheptyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310474
methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457104
3,4-difluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 37441848
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-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (CID 134144485) is cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is CN1CCN(c2ccc(C(=O)OC3CCCCC3)cc2NC(=O)c2ccc(F)c(N)c2)CC1.
What is the InChIKey of cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is AVKUOEOZJRYWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-29-11-13-30(14-12-29)23-10-8-18(25(32)33-19-5-3-2-4-6-19)16-22(23)28-24(31)17-7-9-20(26)21(27)15-17/h7-10,15-16,19H,2-6,11-14,27H2,1H3,(H,28,31).
What are the key properties of cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?
cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 454.55 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 134144485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).