[(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone

C17H23F2NOS — CID 129356913

IUPAC[(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone
SMILESCC(C)(C)SC[C@H]1CCCCN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H23F2NOS/c1-17(2,3)22-11-13-6-4-5-9-20(13)16(21)12-7-8-14(18)15(19)10-12/h7-8,10,13H,4-6,9,11H2,1-3H3/t13-/m1/s1
InChIKeyJRQQSNIVYKXKLK-CYBMUJFWSA-N
MW327.44 g/mol
LogP4.49
Rot. Bonds3

About [(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone

[(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 129356913) has the molecular formula C17H23F2NOS and a molecular weight of 327.44 g/mol. Its IUPAC name is [(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID129356913
Molecular FormulaC17H23F2NOS
Molecular Weight327.44 g/mol
Exact Mass327.15
IUPAC Name[(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone
SMILESCC(C)(C)SC[C@H]1CCCCN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H23F2NOS/c1-17(2,3)22-11-13-6-4-5-9-20(13)16(21)12-7-8-14(18)15(19)10-12/h7-8,10,13H,4-6,9,11H2,1-3H3/t13-/m1/s1
InChIKeyJRQQSNIVYKXKLK-CYBMUJFWSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone
CID 121023048
[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 119105809
2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370456
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 80662907
[2-(2-chloroethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63393830
(3,4-difluorophenyl)-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 51094368
3-[(2R)-1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 129369081
[2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63394926
1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540685
(2-ethylpiperidin-1-yl)-(4-fluoro-3-piperidin-1-ylsulfonylphenyl)methanone
CID 51147915
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone (CID 129356913) is [(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone is CC(C)(C)SC[C@H]1CCCCN1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is JRQQSNIVYKXKLK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23F2NOS/c1-17(2,3)22-11-13-6-4-5-9-20(13)16(21)12-7-8-14(18)15(19)10-12/h7-8,10,13H,4-6,9,11H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone?
[(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 327.44 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 129356913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).