tert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate

C24H29FN2O3S — CID 71873909

IUPACtert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)CSc2ccccc2)c2ccccc2F)CC1
InChIInChI=1S/C24H29FN2O3S/c1-24(2,3)30-23(29)26-15-13-18(14-16-26)27(21-12-8-7-11-20(21)25)22(28)17-31-19-9-5-4-6-10-19/h4-12,18H,13-17H2,1-3H3
InChIKeyREKHJLBQKWBSNJ-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.35
Rot. Bonds5

About tert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate

tert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate (PubChem CID 71873909) has the molecular formula C24H29FN2O3S and a molecular weight of 444.57 g/mol. Its IUPAC name is tert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate
PubChem CID71873909
Molecular FormulaC24H29FN2O3S
Molecular Weight444.57 g/mol
Exact Mass444.19
IUPAC Nametert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)CSc2ccccc2)c2ccccc2F)CC1
InChIInChI=1S/C24H29FN2O3S/c1-24(2,3)30-23(29)26-15-13-18(14-16-26)27(21-12-8-7-11-20(21)25)22(28)17-31-19-9-5-4-6-10-19/h4-12,18H,13-17H2,1-3H3
InChIKeyREKHJLBQKWBSNJ-UHFFFAOYSA-N
XLogP5.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(N-acetyl-4-fluoroanilino)piperidine-1-carboxylate;ethane
CID 143303337
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
tert-butyl 4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylate
CID 126511699
tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
CID 66975114
tert-butyl 4-[2-fluoro-N-[5-(1,2,4-triazol-1-yl)pentyl]anilino]piperidine-1-carboxylate
CID 71866215
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
CID 10072557
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate (CID 71873909) is tert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C(=O)CSc2ccccc2)c2ccccc2F)CC1.
What is the InChIKey of tert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate?
The InChIKey is REKHJLBQKWBSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3S/c1-24(2,3)30-23(29)26-15-13-18(14-16-26)27(21-12-8-7-11-20(21)25)22(28)17-31-19-9-5-4-6-10-19/h4-12,18H,13-17H2,1-3H3.
What are the key properties of tert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate?
tert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluoro-N-(2-phenylsulfanylacetyl)anilino)piperidine-1-carboxylate is sourced from PubChem (CID 71873909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).