tert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate

C30H40F2N2O5S — CID 71023629

IUPACtert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)C(c1ccc(F)cc1)N(CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H40F2N2O5S/c1-21(2)28(23-6-8-24(31)9-7-23)34(27(35)20-40(37,38)26-12-10-25(32)11-13-26)19-16-22-14-17-33(18-15-22)29(36)39-30(3,4)5/h6-13,21-22,28H,14-20H2,1-5H3
InChIKeyNOHWLJUXIIQWPF-UHFFFAOYSA-N
MW578.72 g/mol
LogP6.00
Rot. Bonds9

About tert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 71023629) has the molecular formula C30H40F2N2O5S and a molecular weight of 578.72 g/mol. Its IUPAC name is tert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate
PubChem CID71023629
Molecular FormulaC30H40F2N2O5S
Molecular Weight578.72 g/mol
Exact Mass578.26
IUPAC Nametert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)C(c1ccc(F)cc1)N(CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H40F2N2O5S/c1-21(2)28(23-6-8-24(31)9-7-23)34(27(35)20-40(37,38)26-12-10-25(32)11-13-26)19-16-22-14-17-33(18-15-22)29(36)39-30(3,4)5/h6-13,21-22,28H,14-20H2,1-5H3
InChIKeyNOHWLJUXIIQWPF-UHFFFAOYSA-N
XLogP6.00
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate (CID 71023629) is tert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate is CC(C)C(c1ccc(F)cc1)N(CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)CS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is NOHWLJUXIIQWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N2O5S/c1-21(2)28(23-6-8-24(31)9-7-23)34(27(35)20-40(37,38)26-12-10-25(32)11-13-26)19-16-22-14-17-33(18-15-22)29(36)39-30(3,4)5/h6-13,21-22,28H,14-20H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 578.72 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-fluorophenyl)sulfonylacetyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71023629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).