tert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate

C29H30F3N3O5S — CID 126693847

IUPACtert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NS(=O)c2ccc(OC(F)(F)F)cc2)C(O)C(n2c3ccccc3c3ccccc32)C1
InChIInChI=1S/C29H30F3N3O5S/c1-28(2,3)40-27(37)34-16-22(33-41(38)19-14-12-18(13-15-19)39-29(30,31)32)26(36)25(17-34)35-23-10-6-4-8-20(23)21-9-5-7-11-24(21)35/h4-15,22,25-26,33,36H,16-17H2,1-3H3
InChIKeyITNCWSBYYIKBNJ-UHFFFAOYSA-N
MW589.64 g/mol
LogP5.53
Rot. Bonds5

About tert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate

tert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate (PubChem CID 126693847) has the molecular formula C29H30F3N3O5S and a molecular weight of 589.64 g/mol. Its IUPAC name is tert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate
PubChem CID126693847
Molecular FormulaC29H30F3N3O5S
Molecular Weight589.64 g/mol
Exact Mass589.19
IUPAC Nametert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NS(=O)c2ccc(OC(F)(F)F)cc2)C(O)C(n2c3ccccc3c3ccccc32)C1
InChIInChI=1S/C29H30F3N3O5S/c1-28(2,3)40-27(37)34-16-22(33-41(38)19-14-12-18(13-15-19)39-29(30,31)32)26(36)25(17-34)35-23-10-6-4-8-20(23)21-9-5-7-11-24(21)35/h4-15,22,25-26,33,36H,16-17H2,1-3H3
InChIKeyITNCWSBYYIKBNJ-UHFFFAOYSA-N
XLogP5.53
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate (CID 126693847) is tert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NS(=O)c2ccc(OC(F)(F)F)cc2)C(O)C(n2c3ccccc3c3ccccc32)C1.
What is the InChIKey of tert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate?
The InChIKey is ITNCWSBYYIKBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O5S/c1-28(2,3)40-27(37)34-16-22(33-41(38)19-14-12-18(13-15-19)39-29(30,31)32)26(36)25(17-34)35-23-10-6-4-8-20(23)21-9-5-7-11-24(21)35/h4-15,22,25-26,33,36H,16-17H2,1-3H3.
What are the key properties of tert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate?
tert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate has a molecular weight of 589.64 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate is sourced from PubChem (CID 126693847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).