5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide

C25H25ClFN3O2 — CID 166746623

IUPAC5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1C(N)=O)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C25H25ClFN3O2/c1-14(25(32)30-23-8-6-17(26)12-21(23)24(28)31)15-2-4-16(5-3-15)19-10-11-29-22-9-7-18(27)13-20(19)22/h6-16H,2-5H2,1H3,(H2,28,31)(H,30,32)
InChIKeyYDFKGOYPSYJSKH-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.67
Rot. Bonds5

About 5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide

5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide (PubChem CID 166746623) has the molecular formula C25H25ClFN3O2 and a molecular weight of 453.95 g/mol. Its IUPAC name is 5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide.

Molecular Properties

Compound Name5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide
PubChem CID166746623
Molecular FormulaC25H25ClFN3O2
Molecular Weight453.95 g/mol
Exact Mass453.16
IUPAC Name5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1C(N)=O)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C25H25ClFN3O2/c1-14(25(32)30-23-8-6-17(26)12-21(23)24(28)31)15-2-4-16(5-3-15)19-10-11-29-22-9-7-18(27)13-20(19)22/h6-16H,2-5H2,1H3,(H2,28,31)(H,30,32)
InChIKeyYDFKGOYPSYJSKH-UHFFFAOYSA-N
XLogP5.67
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-4,5-difluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 154634623
(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid
CID 175788062
(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;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175788054
2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)propanamide
CID 121333237
(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-(3-methylphenyl)propanamide
CID 121333236
2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 147503377
2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 121333300
methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate
CID 121333286
(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
4-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]benzohydrazide
CID 162465060
N-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 129088674

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide?
The IUPAC name of 5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide (CID 166746623) is 5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide.
What is the SMILES notation for 5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide?
The canonical SMILES for 5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide is CC(C(=O)Nc1ccc(Cl)cc1C(N)=O)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide?
The InChIKey is YDFKGOYPSYJSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O2/c1-14(25(32)30-23-8-6-17(26)12-21(23)24(28)31)15-2-4-16(5-3-15)19-10-11-29-22-9-7-18(27)13-20(19)22/h6-16H,2-5H2,1H3,(H2,28,31)(H,30,32).
What are the key properties of 5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide?
5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide has a molecular weight of 453.95 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide is sourced from PubChem (CID 166746623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).