tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate

C22H25F2NO2S — CID 142946477

IUPACtert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)ccc2Sc2ccccc2F)CC1
InChIInChI=1S/C22H25F2NO2S/c1-22(2,3)27-21(26)25-12-10-15(11-13-25)17-14-16(23)8-9-19(17)28-20-7-5-4-6-18(20)24/h4-9,14-15H,10-13H2,1-3H3
InChIKeyBXGHUHZBVDVXMV-UHFFFAOYSA-N
MW405.51 g/mol
LogP6.23
Rot. Bonds3

About tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate

tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate (PubChem CID 142946477) has the molecular formula C22H25F2NO2S and a molecular weight of 405.51 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate
PubChem CID142946477
Molecular FormulaC22H25F2NO2S
Molecular Weight405.51 g/mol
Exact Mass405.16
IUPAC Nametert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)ccc2Sc2ccccc2F)CC1
InChIInChI=1S/C22H25F2NO2S/c1-22(2,3)27-21(26)25-12-10-15(11-13-25)17-14-16(23)8-9-19(17)28-20-7-5-4-6-18(20)24/h4-9,14-15H,10-13H2,1-3H3
InChIKeyBXGHUHZBVDVXMV-UHFFFAOYSA-N
XLogP6.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate
CID 58222063
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate
CID 58221982
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl 4-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carboxylate
CID 155162953
2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23655675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate (CID 142946477) is tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(F)ccc2Sc2ccccc2F)CC1.
What is the InChIKey of tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate?
The InChIKey is BXGHUHZBVDVXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO2S/c1-22(2,3)27-21(26)25-12-10-15(11-13-25)17-14-16(23)8-9-19(17)28-20-7-5-4-6-18(20)24/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate has a molecular weight of 405.51 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 142946477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).