3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol

C27H29F2NS — CID 177032427

IUPAC3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol
SMILESCc1cccc2c(-c3c(C4CCC4)ccc(CN4CCC(F)(F)CC4)c3S)cccc12
InChIInChI=1S/C27H29F2NS/c1-18-5-2-9-23-21(18)8-4-10-24(23)25-22(19-6-3-7-19)12-11-20(26(25)31)17-30-15-13-27(28,29)14-16-30/h2,4-5,8-12,19,31H,3,6-7,13-17H2,1H3
InChIKeyRONPULQGAZQZNE-UHFFFAOYSA-N
MW437.60 g/mol
LogP7.60
Rot. Bonds4

About 3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol

3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol (PubChem CID 177032427) has the molecular formula C27H29F2NS and a molecular weight of 437.60 g/mol. Its IUPAC name is 3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol.

Molecular Properties

Compound Name3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol
PubChem CID177032427
Molecular FormulaC27H29F2NS
Molecular Weight437.60 g/mol
Exact Mass437.20
IUPAC Name3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol
SMILESCc1cccc2c(-c3c(C4CCC4)ccc(CN4CCC(F)(F)CC4)c3S)cccc12
InChIInChI=1S/C27H29F2NS/c1-18-5-2-9-23-21(18)8-4-10-24(23)25-22(19-6-3-7-19)12-11-20(26(25)31)17-30-15-13-27(28,29)14-16-30/h2,4-5,8-12,19,31H,3,6-7,13-17H2,1H3
InChIKeyRONPULQGAZQZNE-UHFFFAOYSA-N
XLogP7.60
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.60
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol?
The IUPAC name of 3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol (CID 177032427) is 3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol.
What is the SMILES notation for 3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol?
The canonical SMILES for 3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol is Cc1cccc2c(-c3c(C4CCC4)ccc(CN4CCC(F)(F)CC4)c3S)cccc12.
What is the InChIKey of 3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol?
The InChIKey is RONPULQGAZQZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NS/c1-18-5-2-9-23-21(18)8-4-10-24(23)25-22(19-6-3-7-19)12-11-20(26(25)31)17-30-15-13-27(28,29)14-16-30/h2,4-5,8-12,19,31H,3,6-7,13-17H2,1H3.
What are the key properties of 3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol?
3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol has a molecular weight of 437.60 g/mol, XLogP of 7.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-2-(5-methylnaphthalen-1-yl)benzenethiol is sourced from PubChem (CID 177032427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).