[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol

C28H28F3NOS — CID 19982178

IUPAC[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol
SMILESOC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CC2CSc3ccc(F)cc3C2)CC1
InChIInChI=1S/C28H28F3NOS/c29-24-5-1-21(2-6-24)28(33,22-3-7-25(30)8-4-22)23-11-13-32(14-12-23)17-19-15-20-16-26(31)9-10-27(20)34-18-19/h1-10,16,19,23,33H,11-15,17-18H2
InChIKeyWJYHDMSHJVWZCQ-UHFFFAOYSA-N
MW483.60 g/mol
LogP6.02
Rot. Bonds5

About [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol

[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol (PubChem CID 19982178) has the molecular formula C28H28F3NOS and a molecular weight of 483.60 g/mol. Its IUPAC name is [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol.

Molecular Properties

Compound Name[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol
PubChem CID19982178
Molecular FormulaC28H28F3NOS
Molecular Weight483.60 g/mol
Exact Mass483.18
IUPAC Name[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol
SMILESOC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CC2CSc3ccc(F)cc3C2)CC1
InChIInChI=1S/C28H28F3NOS/c29-24-5-1-21(2-6-24)28(33,22-3-7-25(30)8-4-22)23-11-13-32(14-12-23)17-19-15-20-16-26(31)9-10-27(20)34-18-19/h1-10,16,19,23,33H,11-15,17-18H2
InChIKeyWJYHDMSHJVWZCQ-UHFFFAOYSA-N
XLogP6.02
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol?
The IUPAC name of [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol (CID 19982178) is [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol.
What is the SMILES notation for [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol?
The canonical SMILES for [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol is OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CC2CSc3ccc(F)cc3C2)CC1.
What is the InChIKey of [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol?
The InChIKey is WJYHDMSHJVWZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NOS/c29-24-5-1-21(2-6-24)28(33,22-3-7-25(30)8-4-22)23-11-13-32(14-12-23)17-19-15-20-16-26(31)9-10-27(20)34-18-19/h1-10,16,19,23,33H,11-15,17-18H2.
What are the key properties of [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol?
[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol has a molecular weight of 483.60 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-bis(4-fluorophenyl)methanol is sourced from PubChem (CID 19982178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).