methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate

C22H23FN2O4 — CID 109151109

IUPACmethyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H23FN2O4/c1-29-22(28)16-9-11-18(12-10-16)24-20(26)14-5-7-15(8-6-14)21(27)25-19-4-2-3-17(23)13-19/h2-4,9-15H,5-8H2,1H3,(H,24,26)(H,25,27)
InChIKeyXBWRADZFEZHSMK-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.00
Rot. Bonds5

About methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate

methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate (PubChem CID 109151109) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
PubChem CID109151109
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Namemethyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H23FN2O4/c1-29-22(28)16-9-11-18(12-10-16)24-20(26)14-5-7-15(8-6-14)21(27)25-19-4-2-3-17(23)13-19/h2-4,9-15H,5-8H2,1H3,(H,24,26)(H,25,27)
InChIKeyXBWRADZFEZHSMK-UHFFFAOYSA-N
XLogP4.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate with MolForge

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Related Compounds

1-N-(4-acetamidophenyl)-4-N-(3-fluorophenyl)cyclohexane-1,4-dicarboxamide
CID 109151103
methyl 4-[[4-[(4-methylphenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109150498
methyl 4-[(3-fluorophenyl)carbamoyl]benzoate
CID 9412634
[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9250680
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374
methyl 4-(3-fluoroanilino)benzoate
CID 67974249
1-(cyclopropanecarbonyl)-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 26086523
N-(3-fluorophenyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 20629868
1-N-(3-fluorophenyl)-4-N-(2-methoxy-5-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109151076
4-N-(3-fluorophenyl)-1-N-prop-2-enylcyclohexane-1,4-dicarboxamide
CID 109145001
(5-fluoro-2-methoxyphenyl)methyl 4-(cyclopropanecarbonylamino)benzoate
CID 31729487
methyl 4-[[4-(piperidine-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 109146046

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate (CID 109151109) is methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CCC(C(=O)Nc3cccc(F)c3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate?
The InChIKey is XBWRADZFEZHSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-29-22(28)16-9-11-18(12-10-16)24-20(26)14-5-7-15(8-6-14)21(27)25-19-4-2-3-17(23)13-19/h2-4,9-15H,5-8H2,1H3,(H,24,26)(H,25,27).
What are the key properties of methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate?
methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate has a molecular weight of 398.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 109151109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).