(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

C50H50Cl2F2N4O4 — CID 130200424

IUPAC(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
SMILESCOC(=O)c1cccc(NC(=O)[C@H](C)C2CCC(c3ccnc4ccc(F)cc34)CC2)c1.C[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C26H27FN2O3.C24H23Cl2FN2O/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;1-14(24(30)29-18-7-8-21(25)22(26)13-18)15-2-4-16(5-3-15)19-10-11-28-23-9-6-17(27)12-20(19)23/h3-5,10-18H,6-9H2,1-2H3,(H,29,30);6-16H,2-5H2,1H3,(H,29,30)/t16-,17?,18?;14-,15?,16?/m11/s1
InChIKeyPGNVCDNTHYSESS-RBSDSRISSA-N
MW879.88 g/mol
LogP12.94
Rot. Bonds9

About (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

(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 (PubChem CID 130200424) has the molecular formula C50H50Cl2F2N4O4 and a molecular weight of 879.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130200424
Molecular FormulaC50H50Cl2F2N4O4
Molecular Weight879.88 g/mol
Exact Mass878.32
IUPAC Name(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
SMILESCOC(=O)c1cccc(NC(=O)[C@H](C)C2CCC(c3ccnc4ccc(F)cc34)CC2)c1.C[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C26H27FN2O3.C24H23Cl2FN2O/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;1-14(24(30)29-18-7-8-21(25)22(26)13-18)15-2-4-16(5-3-15)19-10-11-28-23-9-6-17(27)12-20(19)23/h3-5,10-18H,6-9H2,1-2H3,(H,29,30);6-16H,2-5H2,1H3,(H,29,30)/t16-,17?,18?;14-,15?,16?/m11/s1
InChIKeyPGNVCDNTHYSESS-RBSDSRISSA-N
XLogP12.94
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.88
LogP ≤ 512.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

methyl 3-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzoate
CID 121333286
(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
(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid
CID 175788062
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chlorophenyl)propanamide
CID 155016317
methyl 3-(2-cyclopropylpropanoylamino)benzoate
CID 79506267
(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175788054
(2R)-N-(2-ethoxyphenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121333278
5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide
CID 166746623
N-(2-amino-4,5-difluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 154634623
2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 147503377

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)c1cccc(NC(=O)[C@H](C)C2CCC(c3ccnc4ccc(F)cc34)CC2)c1.C[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of (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?
The InChIKey is PGNVCDNTHYSESS-RBSDSRISSA-N. The full InChI is InChI=1S/C26H27FN2O3.C24H23Cl2FN2O/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;1-14(24(30)29-18-7-8-21(25)22(26)13-18)15-2-4-16(5-3-15)19-10-11-28-23-9-6-17(27)12-20(19)23/h3-5,10-18H,6-9H2,1-2H3,(H,29,30);6-16H,2-5H2,1H3,(H,29,30)/t16-,17?,18?;14-,15?,16?/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 879.88 g/mol, XLogP of 12.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130200424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).