2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol

C31H36F2N2OS — CID 142590743

IUPAC2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol
SMILESOC(CN1CCC2(CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1)c1ccccc1
InChIInChI=1S/C31H36F2N2OS/c32-27-10-6-25(7-11-27)30(26-8-12-28(33)13-9-26)37-21-20-34-17-14-31(15-18-34)16-19-35(23-31)22-29(36)24-4-2-1-3-5-24/h1-13,29-30,36H,14-23H2
InChIKeyKCDKRLPOCAPTCW-UHFFFAOYSA-N
MW522.71 g/mol
LogP6.31
Rot. Bonds9

About 2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol

2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol (PubChem CID 142590743) has the molecular formula C31H36F2N2OS and a molecular weight of 522.71 g/mol. Its IUPAC name is 2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol
PubChem CID142590743
Molecular FormulaC31H36F2N2OS
Molecular Weight522.71 g/mol
Exact Mass522.25
IUPAC Name2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol
SMILESOC(CN1CCC2(CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1)c1ccccc1
InChIInChI=1S/C31H36F2N2OS/c32-27-10-6-25(7-11-27)30(26-8-12-28(33)13-9-26)37-21-20-34-17-14-31(15-18-34)16-19-35(23-31)22-29(36)24-4-2-1-3-5-24/h1-13,29-30,36H,14-23H2
InChIKeyKCDKRLPOCAPTCW-UHFFFAOYSA-N
XLogP6.31
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.71
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol?
The IUPAC name of 2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol (CID 142590743) is 2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol.
What is the SMILES notation for 2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol?
The canonical SMILES for 2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol is OC(CN1CCC2(CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1)c1ccccc1.
What is the InChIKey of 2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol?
The InChIKey is KCDKRLPOCAPTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2OS/c32-27-10-6-25(7-11-27)30(26-8-12-28(33)13-9-26)37-21-20-34-17-14-31(15-18-34)16-19-35(23-31)22-29(36)24-4-2-1-3-5-24/h1-13,29-30,36H,14-23H2.
What are the key properties of 2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol?
2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol has a molecular weight of 522.71 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-phenylethanol is sourced from PubChem (CID 142590743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).