1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide

C22H27ClFN3O — CID 53284587

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide
SMILESCN(C)c1ccc(CNC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C22H27ClFN3O/c1-26(2)18-8-6-16(7-9-18)14-25-22(28)17-10-12-27(13-11-17)15-19-20(23)4-3-5-21(19)24/h3-9,17H,10-15H2,1-2H3,(H,25,28)
InChIKeyBZENEPDNJRNQIK-UHFFFAOYSA-N
MW403.93 g/mol
LogP4.07
Rot. Bonds6

About 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 53284587) has the molecular formula C22H27ClFN3O and a molecular weight of 403.93 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide
PubChem CID53284587
Molecular FormulaC22H27ClFN3O
Molecular Weight403.93 g/mol
Exact Mass403.18
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide
SMILESCN(C)c1ccc(CNC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C22H27ClFN3O/c1-26(2)18-8-6-16(7-9-18)14-25-22(28)17-10-12-27(13-11-17)15-19-20(23)4-3-5-21(19)24/h3-9,17H,10-15H2,1-2H3,(H,25,28)
InChIKeyBZENEPDNJRNQIK-UHFFFAOYSA-N
XLogP4.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 53284574
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 45020578
1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide
CID 45012835
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 2903396
N-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249339
N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
CID 53284596
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 40921987
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 45018841
1-[(2-chloro-6-fluorophenyl)methyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 45009865
1-[(5-chloro-1-methylindol-3-yl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide
CID 53117838
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)piperidine-4-carboxamide
CID 100752301
1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctylpiperidine-4-carboxamide
CID 45015159

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide (CID 53284587) is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide is CN(C)c1ccc(CNC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is BZENEPDNJRNQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O/c1-26(2)18-8-6-16(7-9-18)14-25-22(28)17-10-12-27(13-11-17)15-19-20(23)4-3-5-21(19)24/h3-9,17H,10-15H2,1-2H3,(H,25,28).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide?
1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 403.93 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 53284587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).