7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide

C29H44FN3O — CID 146643762

IUPAC7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)Nc3cccc(CC4CCCN(C)C4)c3)NC12C1CCCCC1
InChIInChI=1S/C29H44FN3O/c1-20-13-14-26(30)25-18-27(32-29(20,25)23-10-4-3-5-11-23)28(34)31-24-12-6-8-21(17-24)16-22-9-7-15-33(2)19-22/h6,8,12,17,20,22-23,25-27,32H,3-5,7,9-11,13-16,18-19H2,1-2H3,(H,31,34)
InChIKeyBCLBWIFLOSUEGL-UHFFFAOYSA-N
MW469.69 g/mol
LogP5.57
Rot. Bonds5

About 7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide

7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide (PubChem CID 146643762) has the molecular formula C29H44FN3O and a molecular weight of 469.69 g/mol. Its IUPAC name is 7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide
PubChem CID146643762
Molecular FormulaC29H44FN3O
Molecular Weight469.69 g/mol
Exact Mass469.35
IUPAC Name7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide
SMILESCC1CCC(F)C2CC(C(=O)Nc3cccc(CC4CCCN(C)C4)c3)NC12C1CCCCC1
InChIInChI=1S/C29H44FN3O/c1-20-13-14-26(30)25-18-27(32-29(20,25)23-10-4-3-5-11-23)28(34)31-24-12-6-8-21(17-24)16-22-9-7-15-33(2)19-22/h6,8,12,17,20,22-23,25-27,32H,3-5,7,9-11,13-16,18-19H2,1-2H3,(H,31,34)
InChIKeyBCLBWIFLOSUEGL-UHFFFAOYSA-N
XLogP5.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.69
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide with MolForge

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Related Compounds

N-methyl-3-[(1-methylpiperidin-3-yl)methyl]aniline
CID 116925958
N-[3-(aminomethyl)phenyl]-2-[methyl-(1-methylpiperidin-3-yl)amino]acetamide
CID 62545512
N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide
CID 64561657
(3R)-N-(3-acetamidophenyl)-1-methylpiperidine-3-carboxamide
CID 96596050
1-(2-cyclohexylethyl)-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 71869057
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558
N-(3-bromophenyl)-2-(1-methylpiperidin-3-yl)acetamide
CID 110862884
(3R)-N-(3-chlorophenyl)-1-methylpiperidine-3-carboxamide
CID 96590610
N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119899026
1-(3-methylphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]urea
CID 41256618
1-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 110860841
N-(3-cyanophenyl)-1-methylpiperidine-3-carboxamide
CID 110864808

Frequently Asked Questions

What is the IUPAC name of 7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide?
The IUPAC name of 7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide (CID 146643762) is 7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide.
What is the SMILES notation for 7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide?
The canonical SMILES for 7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide is CC1CCC(F)C2CC(C(=O)Nc3cccc(CC4CCCN(C)C4)c3)NC12C1CCCCC1.
What is the InChIKey of 7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide?
The InChIKey is BCLBWIFLOSUEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44FN3O/c1-20-13-14-26(30)25-18-27(32-29(20,25)23-10-4-3-5-11-23)28(34)31-24-12-6-8-21(17-24)16-22-9-7-15-33(2)19-22/h6,8,12,17,20,22-23,25-27,32H,3-5,7,9-11,13-16,18-19H2,1-2H3,(H,31,34).
What are the key properties of 7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide?
7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide has a molecular weight of 469.69 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-cyclohexyl-4-fluoro-7-methyl-N-[3-[(1-methylpiperidin-3-yl)methyl]phenyl]-1,2,3,3a,4,5,6,7-octahydroindole-2-carboxamide is sourced from PubChem (CID 146643762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).