1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide

C22H26ClFN2O2 — CID 100687495

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
SMILESCOc1ccc(CN(C)C(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C22H26ClFN2O2/c1-25(14-16-3-7-20(28-2)8-4-16)22(27)17-9-11-26(12-10-17)15-18-5-6-19(23)13-21(18)24/h3-8,13,17H,9-12,14-15H2,1-2H3
InChIKeyPTVLRXRKMIWQTB-UHFFFAOYSA-N
MW404.91 g/mol
LogP4.36
Rot. Bonds6

About 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide

1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide (PubChem CID 100687495) has the molecular formula C22H26ClFN2O2 and a molecular weight of 404.91 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
PubChem CID100687495
Molecular FormulaC22H26ClFN2O2
Molecular Weight404.91 g/mol
Exact Mass404.17
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
SMILESCOc1ccc(CN(C)C(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C22H26ClFN2O2/c1-25(14-16-3-7-20(28-2)8-4-16)22(27)17-9-11-26(12-10-17)15-18-5-6-19(23)13-21(18)24/h3-8,13,17H,9-12,14-15H2,1-2H3
InChIKeyPTVLRXRKMIWQTB-UHFFFAOYSA-N
XLogP4.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 100684966
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 1076471
1-[(4-chloro-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 100684049
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide
CID 100686926
(3S)-1-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 38105345
1-[(2-fluorophenyl)methylsulfonyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 46771784
1-(3,5-dimethoxybenzoyl)-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 55719859
N-[(4-methoxyphenyl)methyl]-N-methyl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38142390
1-[(2,4-dichlorophenyl)methyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 43919697
N-[(3,4-dimethoxyphenyl)methyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 38150104
methyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 102878542
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 99827159

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide (CID 100687495) is 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide is COc1ccc(CN(C)C(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is PTVLRXRKMIWQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O2/c1-25(14-16-3-7-20(28-2)8-4-16)22(27)17-9-11-26(12-10-17)15-18-5-6-19(23)13-21(18)24/h3-8,13,17H,9-12,14-15H2,1-2H3.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide?
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 404.91 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 100687495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).