N-(4-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

C29H45F2N3O3 — CID 67192796

IUPACN-(4-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
SMILESCOCCCCC(O)(c1cccc(F)c1F)C1CCCN(C(=O)NC2CNCCC2C2CCCCC2)C1
InChIInChI=1S/C29H45F2N3O3/c1-37-18-6-5-15-29(36,24-12-7-13-25(30)27(24)31)22-11-8-17-34(20-22)28(35)33-26-19-32-16-14-23(26)21-9-3-2-4-10-21/h7,12-13,21-23,26,32,36H,2-6,8-11,14-20H2,1H3,(H,33,35)
InChIKeyLNPHNANLMXZICA-UHFFFAOYSA-N
MW521.69 g/mol
LogP4.95
Rot. Bonds9

About N-(4-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

N-(4-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (PubChem CID 67192796) has the molecular formula C29H45F2N3O3 and a molecular weight of 521.69 g/mol. Its IUPAC name is N-(4-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
PubChem CID67192796
Molecular FormulaC29H45F2N3O3
Molecular Weight521.69 g/mol
Exact Mass521.34
IUPAC NameN-(4-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
SMILESCOCCCCC(O)(c1cccc(F)c1F)C1CCCN(C(=O)NC2CNCCC2C2CCCCC2)C1
InChIInChI=1S/C29H45F2N3O3/c1-37-18-6-5-15-29(36,24-12-7-13-25(30)27(24)31)22-11-8-17-34(20-22)28(35)33-26-19-32-16-14-23(26)21-9-3-2-4-10-21/h7,12-13,21-23,26,32,36H,2-6,8-11,14-20H2,1H3,(H,33,35)
InChIKeyLNPHNANLMXZICA-UHFFFAOYSA-N
XLogP4.95
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?
The IUPAC name of N-(4-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (CID 67192796) is N-(4-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?
The canonical SMILES for N-(4-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is COCCCCC(O)(c1cccc(F)c1F)C1CCCN(C(=O)NC2CNCCC2C2CCCCC2)C1.
What is the InChIKey of N-(4-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?
The InChIKey is LNPHNANLMXZICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45F2N3O3/c1-37-18-6-5-15-29(36,24-12-7-13-25(30)27(24)31)22-11-8-17-34(20-22)28(35)33-26-19-32-16-14-23(26)21-9-3-2-4-10-21/h7,12-13,21-23,26,32,36H,2-6,8-11,14-20H2,1H3,(H,33,35).
What are the key properties of N-(4-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?
N-(4-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide has a molecular weight of 521.69 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylpiperidin-3-yl)-3-[1-(2,3-difluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is sourced from PubChem (CID 67192796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).