N-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide

C29H48FN3O2 — CID 140596590

IUPACN-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide
SMILESO=C(NCC1CCCCC1)C1CCN(C(=O)C2CC3CCCCC3N2CC2CCC(F)CC2)CC1
InChIInChI=1S/C29H48FN3O2/c30-25-12-10-22(11-13-25)20-33-26-9-5-4-8-24(26)18-27(33)29(35)32-16-14-23(15-17-32)28(34)31-19-21-6-2-1-3-7-21/h21-27H,1-20H2,(H,31,34)
InChIKeyVKFLHGCLZILTTD-UHFFFAOYSA-N
MW489.72 g/mol
LogP5.08
Rot. Bonds6

About N-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide

N-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide (PubChem CID 140596590) has the molecular formula C29H48FN3O2 and a molecular weight of 489.72 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide
PubChem CID140596590
Molecular FormulaC29H48FN3O2
Molecular Weight489.72 g/mol
Exact Mass489.37
IUPAC NameN-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide
SMILESO=C(NCC1CCCCC1)C1CCN(C(=O)C2CC3CCCCC3N2CC2CCC(F)CC2)CC1
InChIInChI=1S/C29H48FN3O2/c30-25-12-10-22(11-13-25)20-33-26-9-5-4-8-24(26)18-27(33)29(35)32-16-14-23(15-17-32)28(34)31-19-21-6-2-1-3-7-21/h21-27H,1-20H2,(H,31,34)
InChIKeyVKFLHGCLZILTTD-UHFFFAOYSA-N
XLogP5.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide (CID 140596590) is N-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide is O=C(NCC1CCCCC1)C1CCN(C(=O)C2CC3CCCCC3N2CC2CCC(F)CC2)CC1.
What is the InChIKey of N-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide?
The InChIKey is VKFLHGCLZILTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48FN3O2/c30-25-12-10-22(11-13-25)20-33-26-9-5-4-8-24(26)18-27(33)29(35)32-16-14-23(15-17-32)28(34)31-19-21-6-2-1-3-7-21/h21-27H,1-20H2,(H,31,34).
What are the key properties of N-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide?
N-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide has a molecular weight of 489.72 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-1-[1-[(4-fluorocyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 140596590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).