tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate

C25H31F2NO2S — CID 155231667

IUPACtert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C)(C)Sc2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C25H31F2NO2S/c1-24(2,3)30-23(29)28-14-12-18(13-15-28)25(4,5)31-20-9-6-17(7-10-20)21-11-8-19(26)16-22(21)27/h6-11,16,18H,12-15H2,1-5H3
InChIKeyWNFGMEIQUMTZLN-UHFFFAOYSA-N
MW447.59 g/mol
LogP7.15
Rot. Bonds4

About tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate (PubChem CID 155231667) has the molecular formula C25H31F2NO2S and a molecular weight of 447.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate
PubChem CID155231667
Molecular FormulaC25H31F2NO2S
Molecular Weight447.59 g/mol
Exact Mass447.20
IUPAC Nametert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C)(C)Sc2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C25H31F2NO2S/c1-24(2,3)30-23(29)28-14-12-18(13-15-28)25(4,5)31-20-9-6-17(7-10-20)21-11-8-19(26)16-22(21)27/h6-11,16,18H,12-15H2,1-5H3
InChIKeyWNFGMEIQUMTZLN-UHFFFAOYSA-N
XLogP7.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidin-1-yl]ethanone
CID 155231683
tert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate
CID 71048922
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 170561011
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(N-acetyl-4-fluoroanilino)piperidine-1-carboxylate;ethane
CID 143303337
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032
1-[4-[[4-(2,4-difluorophenyl)phenyl]sulfanylmethyl]piperidin-1-yl]propan-1-one;ethane;propane
CID 155712413
1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
CID 129314568
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate (CID 155231667) is tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(C)(C)Sc2ccc(-c3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate?
The InChIKey is WNFGMEIQUMTZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2NO2S/c1-24(2,3)30-23(29)28-14-12-18(13-15-28)25(4,5)31-20-9-6-17(7-10-20)21-11-8-19(26)16-22(21)27/h6-11,16,18H,12-15H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate has a molecular weight of 447.59 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155231667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).