1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine

C23H27F3N2O3S — CID 90617047

IUPAC1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine
SMILESO=S(=O)(Cc1cc(F)ccc1F)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1
InChIInChI=1S/C23H27F3N2O3S/c24-18-5-6-21(25)17(15-18)16-32(29,30)28-13-7-19(8-14-28)27-11-9-20(10-12-27)31-23-4-2-1-3-22(23)26/h1-6,15,19-20H,7-14,16H2
InChIKeyLJLNTIHWHOERBX-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.94
Rot. Bonds6

About 1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine

1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine (PubChem CID 90617047) has the molecular formula C23H27F3N2O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine
PubChem CID90617047
Molecular FormulaC23H27F3N2O3S
Molecular Weight468.54 g/mol
Exact Mass468.17
IUPAC Name1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine
SMILESO=S(=O)(Cc1cc(F)ccc1F)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1
InChIInChI=1S/C23H27F3N2O3S/c24-18-5-6-21(25)17(15-18)16-32(29,30)28-13-7-19(8-14-28)27-11-9-20(10-12-27)31-23-4-2-1-3-22(23)26/h1-6,15,19-20H,7-14,16H2
InChIKeyLJLNTIHWHOERBX-UHFFFAOYSA-N
XLogP3.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine (CID 90617047) is 1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine is O=S(=O)(Cc1cc(F)ccc1F)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1.
What is the InChIKey of 1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine?
The InChIKey is LJLNTIHWHOERBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3S/c24-18-5-6-21(25)17(15-18)16-32(29,30)28-13-7-19(8-14-28)27-11-9-20(10-12-27)31-23-4-2-1-3-22(23)26/h1-6,15,19-20H,7-14,16H2.
What are the key properties of 1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine?
1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine has a molecular weight of 468.54 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine is sourced from PubChem (CID 90617047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).