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

C29H45ClFN3O3 — CID 67192191

IUPAC3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-(4-cyclohexylpiperidin-3-yl)piperidine-1-carboxamide
SMILESCOCCCCC(O)(c1cccc(Cl)c1F)C1CCCN(C(=O)NC2CNCCC2C2CCCCC2)C1
InChIInChI=1S/C29H45ClFN3O3/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)
InChIKeyWYJWOLDWHMHANU-UHFFFAOYSA-N
MW538.15 g/mol
LogP5.46
Rot. Bonds9

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

3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-(4-cyclohexylpiperidin-3-yl)piperidine-1-carboxamide (PubChem CID 67192191) has the molecular formula C29H45ClFN3O3 and a molecular weight of 538.15 g/mol. Its IUPAC name is 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-(4-cyclohexylpiperidin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-(4-cyclohexylpiperidin-3-yl)piperidine-1-carboxamide
PubChem CID67192191
Molecular FormulaC29H45ClFN3O3
Molecular Weight538.15 g/mol
Exact Mass537.31
IUPAC Name3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-(4-cyclohexylpiperidin-3-yl)piperidine-1-carboxamide
SMILESCOCCCCC(O)(c1cccc(Cl)c1F)C1CCCN(C(=O)NC2CNCCC2C2CCCCC2)C1
InChIInChI=1S/C29H45ClFN3O3/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)
InChIKeyWYJWOLDWHMHANU-UHFFFAOYSA-N
XLogP5.46
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.15
LogP ≤ 55.46
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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Related Compounds

(3r)-3-[(1s)-1-(3-Chlorophenyl)-1-Hydroxy-5-Methoxypentyl]-N-{(1s)-2-Cyclohexyl-1-[(Methylamino)methyl]ethyl}piperidine-1-Carboxamide
CID 42615261
Piperidine-1-carboxamide, 21s
CID 44143402
(3R)-3-((S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl)-N-((S)-3-cyclohexyl-1-(methylamino)propan-2-yl)piperidine-1-carboxamide
CID 44143403
Piperidine-1-carboxamide, 21v
CID 44143405
Piperidine-1-carboxamide, 7c
CID 44143376
Piperidine-1-carboxamide, 7f
CID 44143379
Piperidine-1-carboxamide, 7i
CID 44143382
Piperidine-1-carboxamide, 21a
CID 44143385
Piperidine-1-carboxamide, 21b
CID 44143386
Piperidine-1-carboxamide, 21c
CID 44143387
Piperidine-1-carboxamide, 21d
CID 44143388
Piperidine-1-carboxamide, 21e
CID 44143389

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-(4-cyclohexylpiperidin-3-yl)piperidine-1-carboxamide?
The IUPAC name of 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-(4-cyclohexylpiperidin-3-yl)piperidine-1-carboxamide (CID 67192191) is 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-(4-cyclohexylpiperidin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-(4-cyclohexylpiperidin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-(4-cyclohexylpiperidin-3-yl)piperidine-1-carboxamide is COCCCCC(O)(c1cccc(Cl)c1F)C1CCCN(C(=O)NC2CNCCC2C2CCCCC2)C1.
What is the InChIKey of 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-(4-cyclohexylpiperidin-3-yl)piperidine-1-carboxamide?
The InChIKey is WYJWOLDWHMHANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45ClFN3O3/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 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-(4-cyclohexylpiperidin-3-yl)piperidine-1-carboxamide?
3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-(4-cyclohexylpiperidin-3-yl)piperidine-1-carboxamide has a molecular weight of 538.15 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-(4-cyclohexylpiperidin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 67192191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).