N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C35H46FN3O8 — CID 10078060

IUPACN-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(CNC(=O)CCCCCc2c[nH]c3ccc(F)cc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H38FN3O.C6H8O7/c1-33(2)29(24-10-6-4-7-11-24)17-15-22(16-18-29)20-32-28(34)12-8-3-5-9-23-21-31-27-14-13-25(30)19-26(23)27;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6-7,10-11,13-14,19,21-22,31H,3,5,8-9,12,15-18,20H2,1-2H3,(H,32,34);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCDSFUIOWGWAZDI-UHFFFAOYSA-N
MW655.76 g/mol
LogP4.92
Rot. Bonds15

About N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 10078060) has the molecular formula C35H46FN3O8 and a molecular weight of 655.76 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID10078060
Molecular FormulaC35H46FN3O8
Molecular Weight655.76 g/mol
Exact Mass655.33
IUPAC NameN-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(CNC(=O)CCCCCc2c[nH]c3ccc(F)cc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H38FN3O.C6H8O7/c1-33(2)29(24-10-6-4-7-11-24)17-15-22(16-18-29)20-32-28(34)12-8-3-5-9-23-21-31-27-14-13-25(30)19-26(23)27;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6-7,10-11,13-14,19,21-22,31H,3,5,8-9,12,15-18,20H2,1-2H3,(H,32,34);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCDSFUIOWGWAZDI-UHFFFAOYSA-N
XLogP4.92
TPSA180.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 54.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 10078060) is N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C1(c2ccccc2)CCC(CNC(=O)CCCCCc2c[nH]c3ccc(F)cc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is CDSFUIOWGWAZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O.C6H8O7/c1-33(2)29(24-10-6-4-7-11-24)17-15-22(16-18-29)20-32-28(34)12-8-3-5-9-23-21-31-27-14-13-25(30)19-26(23)27;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6-7,10-11,13-14,19,21-22,31H,3,5,8-9,12,15-18,20H2,1-2H3,(H,32,34);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 655.76 g/mol, XLogP of 4.92, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-6-(5-fluoro-1H-indol-3-yl)hexanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 10078060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).