[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C24H29ClFN3O2 — CID 100684966

IUPAC[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)CC2)cc1
InChIInChI=1S/C24H29ClFN3O2/c1-31-22-6-4-21(5-7-22)28-12-14-29(15-13-28)24(30)18-8-10-27(11-9-18)17-19-2-3-20(25)16-23(19)26/h2-7,16,18H,8-15,17H2,1H3
InChIKeyMZKGVQPIKUAAMX-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.05
Rot. Bonds5

About [1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 100684966) has the molecular formula C24H29ClFN3O2 and a molecular weight of 445.97 g/mol. Its IUPAC name is [1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID100684966
Molecular FormulaC24H29ClFN3O2
Molecular Weight445.97 g/mol
Exact Mass445.19
IUPAC Name[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)CC2)cc1
InChIInChI=1S/C24H29ClFN3O2/c1-31-22-6-4-21(5-7-22)28-12-14-29(15-13-28)24(30)18-8-10-27(11-9-18)17-19-2-3-20(25)16-23(19)26/h2-7,16,18H,8-15,17H2,1H3
InChIKeyMZKGVQPIKUAAMX-UHFFFAOYSA-N
XLogP4.05
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 100687495
[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 45014849
[1-[(5-chloro-1-methylindol-3-yl)methyl]piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 53013307
[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2903698
1-[(4-chloro-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 100684049
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918037
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide
CID 100686926
[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124793734
(4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone
CID 100685665
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151326
(1-ethylsulfonylpiperidin-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6500405
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 38150337

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 100684966) is [1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)CC2)cc1.
What is the InChIKey of [1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is MZKGVQPIKUAAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O2/c1-31-22-6-4-21(5-7-22)28-12-14-29(15-13-28)24(30)18-8-10-27(11-9-18)17-19-2-3-20(25)16-23(19)26/h2-7,16,18H,8-15,17H2,1H3.
What are the key properties of [1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 445.97 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 100684966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).