1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine

C23H37F2N3O2S — CID 143249595

IUPAC1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine
SMILESCCN(C)C1CCN(CCC(c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C23H37F2N3O2S/c1-4-26(2)22-7-10-27(11-8-22)12-9-23(19-15-20(24)17-21(25)16-19)18-5-13-28(14-6-18)31(3,29)30/h15-18,22-23H,4-14H2,1-3H3
InChIKeyBYIYUWLQUYKOAS-UHFFFAOYSA-N
MW457.63 g/mol
LogP3.53
Rot. Bonds8

About 1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine

1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine (PubChem CID 143249595) has the molecular formula C23H37F2N3O2S and a molecular weight of 457.63 g/mol. Its IUPAC name is 1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine
PubChem CID143249595
Molecular FormulaC23H37F2N3O2S
Molecular Weight457.63 g/mol
Exact Mass457.26
IUPAC Name1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine
SMILESCCN(C)C1CCN(CCC(c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C23H37F2N3O2S/c1-4-26(2)22-7-10-27(11-8-22)12-9-23(19-15-20(24)17-21(25)16-19)18-5-13-28(14-6-18)31(3,29)30/h15-18,22-23H,4-14H2,1-3H3
InChIKeyBYIYUWLQUYKOAS-UHFFFAOYSA-N
XLogP3.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine with MolForge

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Related Compounds

(8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14781017
1-[1-[4-(2-Fluorophenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118314270
1-[1-[3-(2-Fluorophenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 138627963
1-[1-[3-(4-Fluorophenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 138627969
4-Methyl-1-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 141659839
(4aR,8aS)-1-methylsulfonyl-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 14781047
(R)-2-(2,5-difluorophenyl)-1-(1-(methylsulfonyl)piperidin-4-yl)ethanamine
CID 53324155
1-Ethyl-4-[[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine
CID 50848158
1-Ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine
CID 50848185
1-[(3,5-Difluorophenyl)methanesulfonyl]-4-[(3-methylpiperidin-1-YL)methyl]piperidine
CID 50848397
1-[(2-Fluorophenyl)methanesulfonyl]-4-[(3-methylpiperidin-1-YL)methyl]piperidine
CID 50848398
4-(4-Fluoro-phenyl)-1-methanesulfonyl-piperidine
CID 23133545

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine?
The IUPAC name of 1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine (CID 143249595) is 1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine?
The canonical SMILES for 1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine is CCN(C)C1CCN(CCC(c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of 1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine?
The InChIKey is BYIYUWLQUYKOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F2N3O2S/c1-4-26(2)22-7-10-27(11-8-22)12-9-23(19-15-20(24)17-21(25)16-19)18-5-13-28(14-6-18)31(3,29)30/h15-18,22-23H,4-14H2,1-3H3.
What are the key properties of 1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine?
1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine has a molecular weight of 457.63 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-N-ethyl-N-methylpiperidin-4-amine is sourced from PubChem (CID 143249595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).