[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C18H25ClFN3O3S — CID 17022662

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)CC1
InChIInChI=1S/C18H25ClFN3O3S/c1-27(25,26)23-7-5-14(6-8-23)18(24)22-11-9-21(10-12-22)13-15-16(19)3-2-4-17(15)20/h2-4,14H,5-13H2,1H3
InChIKeyHXCPFJVSKDCOJL-UHFFFAOYSA-N
MW417.93 g/mol
LogP1.79
Rot. Bonds4

About [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 17022662) has the molecular formula C18H25ClFN3O3S and a molecular weight of 417.93 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID17022662
Molecular FormulaC18H25ClFN3O3S
Molecular Weight417.93 g/mol
Exact Mass417.13
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)CC1
InChIInChI=1S/C18H25ClFN3O3S/c1-27(25,26)23-7-5-14(6-8-23)18(24)22-11-9-21(10-12-22)13-15-16(19)3-2-4-17(15)20/h2-4,14H,5-13H2,1H3
InChIKeyHXCPFJVSKDCOJL-UHFFFAOYSA-N
XLogP1.79
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 55429491
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 25246880
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 155976184
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 3148930
(3-aminocyclopentyl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119832897
(4S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-1-cyclopentylpyrrolidin-2-one
CID 9113608
N-[4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46510071
(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893489
[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110290644
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(4-chlorophenyl)cyclopropyl]methanone
CID 19329378

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 17022662) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is CS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)CC1.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is HXCPFJVSKDCOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O3S/c1-27(25,26)23-7-5-14(6-8-23)18(24)22-11-9-21(10-12-22)13-15-16(19)3-2-4-17(15)20/h2-4,14H,5-13H2,1H3.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 417.93 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 17022662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).