[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C21H28FN5O3S — CID 4777381

IUPAC[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCn1cc(CN2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)cn1
InChIInChI=1S/C21H28FN5O3S/c1-24-14-17(13-23-24)15-25-9-11-26(12-10-25)21(28)18-3-2-8-27(16-18)31(29,30)20-6-4-19(22)5-7-20/h4-7,13-14,18H,2-3,8-12,15-16H2,1H3
InChIKeyAVPWDKGGZXBPCL-UHFFFAOYSA-N
MW449.55 g/mol
LogP1.30
Rot. Bonds5

About [1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 4777381) has the molecular formula C21H28FN5O3S and a molecular weight of 449.55 g/mol. Its IUPAC name is [1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID4777381
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC Name[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCn1cc(CN2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)cn1
InChIInChI=1S/C21H28FN5O3S/c1-24-14-17(13-23-24)15-25-9-11-26(12-10-25)21(28)18-3-2-8-27(16-18)31(29,30)20-6-4-19(22)5-7-20/h4-7,13-14,18H,2-3,8-12,15-16H2,1H3
InChIKeyAVPWDKGGZXBPCL-UHFFFAOYSA-N
XLogP1.30
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-Ethylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 6467767
1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 24790670
1-(benzenesulfonyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 31845783
N-{[1-(2-fluorobenzoyl)piperidin-4-yl]methyl}-1-methyl-1H-pyrazole-4-sulfonamide
CID 71806888
3-{1-[(2-methylphenyl)sulfonyl]-3-piperidyl}-N-[3-(1H-pyrazol-1-yl)propyl]propanamide
CID 91903759
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 17506480
[4-(4-Fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 31794246
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 72072977
8-[(1-Ethyl-1H-pyrazol-4-YL)sulfonyl]-1-[(4-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 132333004
N-[(1-Ethyl-1H-pyrazol-4-YL)methyl]-1-[(4-fluorophenyl)sulfonyl]-3-piperidinecarboxamide
CID 4776464
N-(4-Fluorobenzyl)-1-[(1-methyl-1H-pyrazol-4-YL)sulfonyl]-3-piperidinecarboxamide
CID 4776520
N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-fluorophenyl)sulfonyl]-3-piperidinecarboxamide
CID 4776583

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 4777381) is [1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cn1cc(CN2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)cn1.
What is the InChIKey of [1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is AVPWDKGGZXBPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3S/c1-24-14-17(13-23-24)15-25-9-11-26(12-10-25)21(28)18-3-2-8-27(16-18)31(29,30)20-6-4-19(22)5-7-20/h4-7,13-14,18H,2-3,8-12,15-16H2,1H3.
What are the key properties of [1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 449.55 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4777381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).