methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate

C26H27FN2O3 — CID 121333286

IUPACmethyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)C2CCC(c3ccnc4ccc(F)cc34)CC2)c1
InChIInChI=1S/C26H27FN2O3/c1-16(25(30)29-21-5-3-4-19(14-21)26(31)32-2)17-6-8-18(9-7-17)22-12-13-28-24-11-10-20(27)15-23(22)24/h3-5,10-18H,6-9H2,1-2H3,(H,29,30)
InChIKeyFDHBADYHEDZFIY-UHFFFAOYSA-N
MW434.51 g/mol
LogP5.71
Rot. Bonds5

About methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate

methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate (PubChem CID 121333286) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate
PubChem CID121333286
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Namemethyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)C2CCC(c3ccnc4ccc(F)cc34)CC2)c1
InChIInChI=1S/C26H27FN2O3/c1-16(25(30)29-21-5-3-4-19(14-21)26(31)32-2)17-6-8-18(9-7-17)22-12-13-28-24-11-10-20(27)15-23(22)24/h3-5,10-18H,6-9H2,1-2H3,(H,29,30)
InChIKeyFDHBADYHEDZFIY-UHFFFAOYSA-N
XLogP5.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate with MolForge

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Related Compounds

(2R)-N-(3,4-dichlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;methyl 3-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]benzoate
CID 130200424
(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)propanamide
CID 121333236
2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)propanamide
CID 121333237
2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 121333300
methyl 3-(2-cyclopropylpropanoylamino)benzoate
CID 79506267
(2R)-N-(2-ethoxyphenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121333278
(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid
CID 175788062
N-(2-amino-4,5-difluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 154634623
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chlorophenyl)propanamide
CID 155016317
(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-methoxy-N-methylpropanamide
CID 142752025
(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175788054
4-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]benzohydrazide
CID 162465060

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate?
The IUPAC name of methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate (CID 121333286) is methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate?
The canonical SMILES for methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)C(C)C2CCC(c3ccnc4ccc(F)cc34)CC2)c1.
What is the InChIKey of methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate?
The InChIKey is FDHBADYHEDZFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-16(25(30)29-21-5-3-4-19(14-21)26(31)32-2)17-6-8-18(9-7-17)22-12-13-28-24-11-10-20(27)15-23(22)24/h3-5,10-18H,6-9H2,1-2H3,(H,29,30).
What are the key properties of methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate?
methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate has a molecular weight of 434.51 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate is sourced from PubChem (CID 121333286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).