1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine

C26H41F2N3O4S2 — CID 11664089

IUPAC1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine
SMILESCS(=O)(=O)N1CCC(C2CCN(CC[C@@H](c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)CC1
InChIInChI=1S/C26H41F2N3O4S2/c1-36(32,33)30-13-5-21(6-14-30)20-3-10-29(11-4-20)12-9-26(23-17-24(27)19-25(28)18-23)22-7-15-31(16-8-22)37(2,34)35/h17-22,26H,3-16H2,1-2H3/t26-/m1/s1
InChIKeyCIRAWEQJEIGKRI-AREMUKBSSA-N
MW561.76 g/mol
LogP3.49
Rot. Bonds8

About 1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine

1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine (PubChem CID 11664089) has the molecular formula C26H41F2N3O4S2 and a molecular weight of 561.76 g/mol. Its IUPAC name is 1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine.

Molecular Properties

Compound Name1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine
PubChem CID11664089
Molecular FormulaC26H41F2N3O4S2
Molecular Weight561.76 g/mol
Exact Mass561.25
IUPAC Name1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine
SMILESCS(=O)(=O)N1CCC(C2CCN(CC[C@@H](c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)CC1
InChIInChI=1S/C26H41F2N3O4S2/c1-36(32,33)30-13-5-21(6-14-30)20-3-10-29(11-4-20)12-9-26(23-17-24(27)19-25(28)18-23)22-7-15-31(16-8-22)37(2,34)35/h17-22,26H,3-16H2,1-2H3/t26-/m1/s1
InChIKeyCIRAWEQJEIGKRI-AREMUKBSSA-N
XLogP3.49
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.76
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine?
The IUPAC name of 1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine (CID 11664089) is 1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine.
What is the SMILES notation for 1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine?
The canonical SMILES for 1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine is CS(=O)(=O)N1CCC(C2CCN(CC[C@@H](c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)CC1.
What is the InChIKey of 1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine?
The InChIKey is CIRAWEQJEIGKRI-AREMUKBSSA-N. The full InChI is InChI=1S/C26H41F2N3O4S2/c1-36(32,33)30-13-5-21(6-14-30)20-3-10-29(11-4-20)12-9-26(23-17-24(27)19-25(28)18-23)22-7-15-31(16-8-22)37(2,34)35/h17-22,26H,3-16H2,1-2H3/t26-/m1/s1.
What are the key properties of 1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine?
1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine has a molecular weight of 561.76 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]-4-(1-methylsulfonylpiperidin-4-yl)piperidine is sourced from PubChem (CID 11664089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).