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

C35H45FN4O8 — CID 11765015

IUPACN-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(CNC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H37FN4O.C6H8O7/c1-33(2)29(23-6-4-3-5-7-23)14-10-21(11-15-29)19-32-28(35)34-16-12-22(13-17-34)26-20-31-27-9-8-24(30)18-25(26)27;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,18,20-22,31H,10-17,19H2,1-2H3,(H,32,35);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJOZPBJPZADAFKT-UHFFFAOYSA-N
MW668.76 g/mol
LogP4.59
Rot. Bonds10

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

N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 11765015) has the molecular formula C35H45FN4O8 and a molecular weight of 668.76 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID11765015
Molecular FormulaC35H45FN4O8
Molecular Weight668.76 g/mol
Exact Mass668.32
IUPAC NameN-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(CNC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H37FN4O.C6H8O7/c1-33(2)29(23-6-4-3-5-7-23)14-10-21(11-15-29)19-32-28(35)34-16-12-22(13-17-34)26-20-31-27-9-8-24(30)18-25(26)27;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,18,20-22,31H,10-17,19H2,1-2H3,(H,32,35);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJOZPBJPZADAFKT-UHFFFAOYSA-N
XLogP4.59
TPSA183.50 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 54.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 11765015) is N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C1(c2ccccc2)CCC(CNC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is JOZPBJPZADAFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O.C6H8O7/c1-33(2)29(23-6-4-3-5-7-23)14-10-21(11-15-29)19-32-28(35)34-16-12-22(13-17-34)26-20-31-27-9-8-24(30)18-25(26)27;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-9,18,20-22,31H,10-17,19H2,1-2H3,(H,32,35);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 668.76 g/mol, XLogP of 4.59, 10 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]-4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 11765015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).