1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine

C37H33F9N2O2S — CID 144882192

IUPAC1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine
SMILESO=S(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC(N2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C37H33F9N2O2S/c38-28-13-15-30(16-14-28)51(49)34(21-29(22-34)48-19-17-47(18-20-48)23-25-5-2-1-3-6-25)26-9-11-27(12-10-26)35(36(41,42)43,37(44,45)46)50-24-31-32(39)7-4-8-33(31)40/h1-16,29H,17-24H2
InChIKeyNSSHPQWMEIDKLF-UHFFFAOYSA-N
MW740.73 g/mol
LogP8.62
Rot. Bonds10

About 1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine

1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine (PubChem CID 144882192) has the molecular formula C37H33F9N2O2S and a molecular weight of 740.73 g/mol. Its IUPAC name is 1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine
PubChem CID144882192
Molecular FormulaC37H33F9N2O2S
Molecular Weight740.73 g/mol
Exact Mass740.21
IUPAC Name1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine
SMILESO=S(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC(N2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C37H33F9N2O2S/c38-28-13-15-30(16-14-28)51(49)34(21-29(22-34)48-19-17-47(18-20-48)23-25-5-2-1-3-6-25)26-9-11-27(12-10-26)35(36(41,42)43,37(44,45)46)50-24-31-32(39)7-4-8-33(31)40/h1-16,29H,17-24H2
InChIKeyNSSHPQWMEIDKLF-UHFFFAOYSA-N
XLogP8.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.73
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine?
The IUPAC name of 1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine (CID 144882192) is 1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine?
The canonical SMILES for 1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine is O=S(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC(N2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of 1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine?
The InChIKey is NSSHPQWMEIDKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F9N2O2S/c38-28-13-15-30(16-14-28)51(49)34(21-29(22-34)48-19-17-47(18-20-48)23-25-5-2-1-3-6-25)26-9-11-27(12-10-26)35(36(41,42)43,37(44,45)46)50-24-31-32(39)7-4-8-33(31)40/h1-16,29H,17-24H2.
What are the key properties of 1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine?
1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine has a molecular weight of 740.73 g/mol, XLogP of 8.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylcyclobutyl]piperazine is sourced from PubChem (CID 144882192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).