3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid

C25H20F5N3O6S — CID 126673565

IUPAC3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(O)C(n2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIInChI=1S/C25H20F5N3O6S/c26-13-1-7-20-17(9-13)18-10-14(27)2-8-21(18)33(20)22-12-32(24(35)36)11-19(23(22)34)31-40(37,38)16-5-3-15(4-6-16)39-25(28,29)30/h1-10,19,22-23,31,34H,11-12H2,(H,35,36)
InChIKeyBXHUJJSJXVMJNG-UHFFFAOYSA-N
MW585.51 g/mol
LogP4.21
Rot. Bonds5

About 3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid

3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid (PubChem CID 126673565) has the molecular formula C25H20F5N3O6S and a molecular weight of 585.51 g/mol. Its IUPAC name is 3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
PubChem CID126673565
Molecular FormulaC25H20F5N3O6S
Molecular Weight585.51 g/mol
Exact Mass585.10
IUPAC Name3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(O)C(n2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIInChI=1S/C25H20F5N3O6S/c26-13-1-7-20-17(9-13)18-10-14(27)2-8-21(18)33(20)22-12-32(24(35)36)11-19(23(22)34)31-40(37,38)16-5-3-15(4-6-16)39-25(28,29)30/h1-10,19,22-23,31,34H,11-12H2,(H,35,36)
InChIKeyBXHUJJSJXVMJNG-UHFFFAOYSA-N
XLogP4.21
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.51
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid?
The IUPAC name of 3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid (CID 126673565) is 3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid is O=C(O)N1CC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(O)C(n2c3ccc(F)cc3c3cc(F)ccc32)C1.
What is the InChIKey of 3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid?
The InChIKey is BXHUJJSJXVMJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N3O6S/c26-13-1-7-20-17(9-13)18-10-14(27)2-8-21(18)33(20)22-12-32(24(35)36)11-19(23(22)34)31-40(37,38)16-5-3-15(4-6-16)39-25(28,29)30/h1-10,19,22-23,31,34H,11-12H2,(H,35,36).
What are the key properties of 3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid?
3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid has a molecular weight of 585.51 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 126673565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).