(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid

C26H30ClFN2O7S2 — CID 175788062

IUPAC(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.O=S(=O)(O)CCS(=O)(=O)O
InChIInChI=1S/C24H24ClFN2O.C2H6O6S2/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23;3-9(4,5)1-2-10(6,7)8/h6-17H,2-5H2,1H3,(H,28,29);1-2H2,(H,3,4,5)(H,6,7,8)/t15-,16?,17?;/m1./s1
InChIKeyWUBQTWJMOPXIKS-WNDXPBGESA-N
MW601.12 g/mol
LogP5.34
Rot. Bonds7

About (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid

(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid (PubChem CID 175788062) has the molecular formula C26H30ClFN2O7S2 and a molecular weight of 601.12 g/mol. Its IUPAC name is (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid.

Molecular Properties

Compound Name(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid
PubChem CID175788062
Molecular FormulaC26H30ClFN2O7S2
Molecular Weight601.12 g/mol
Exact Mass600.12
IUPAC Name(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.O=S(=O)(O)CCS(=O)(=O)O
InChIInChI=1S/C24H24ClFN2O.C2H6O6S2/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23;3-9(4,5)1-2-10(6,7)8/h6-17H,2-5H2,1H3,(H,28,29);1-2H2,(H,3,4,5)(H,6,7,8)/t15-,16?,17?;/m1./s1
InChIKeyWUBQTWJMOPXIKS-WNDXPBGESA-N
XLogP5.34
TPSA150.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.12
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175788054
2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 147503377
N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentanamide
CID 137390907
[4-[4-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]cyclohexyl]quinolin-6-yl]-diphenylsulfanium
CID 153431284
(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
N-(4-chlorophenyl)-2-[1-fluoro-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121328328
5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide
CID 166746623
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide;(2S)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide;(2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 161361633
(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
N-(2-amino-4,5-difluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 154634623
methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate
CID 121333286

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid?
The IUPAC name of (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid (CID 175788062) is (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid.
What is the SMILES notation for (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid?
The canonical SMILES for (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid is C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.O=S(=O)(O)CCS(=O)(=O)O.
What is the InChIKey of (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid?
The InChIKey is WUBQTWJMOPXIKS-WNDXPBGESA-N. The full InChI is InChI=1S/C24H24ClFN2O.C2H6O6S2/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23;3-9(4,5)1-2-10(6,7)8/h6-17H,2-5H2,1H3,(H,28,29);1-2H2,(H,3,4,5)(H,6,7,8)/t15-,16?,17?;/m1./s1.
What are the key properties of (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid?
(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid has a molecular weight of 601.12 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid is sourced from PubChem (CID 175788062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).