tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate

C29H28F5N3O6S — CID 135315685

IUPACtert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)[C@@H](O)[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C29H28F5N3O6S/c1-28(2,3)43-27(39)36-14-22(35-44(40,41)19-8-6-18(7-9-19)42-29(32,33)34)26(38)25(15-36)37-23-10-4-16(30)12-20(23)21-13-17(31)5-11-24(21)37/h4-13,22,25-26,35,38H,14-15H2,1-3H3/t22-,25-,26+/m1/s1
InChIKeyIOEIDOQNSNPIFK-RCXJIHSJSA-N
MW641.62 g/mol
LogP5.47
Rot. Bonds5

About tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 135315685) has the molecular formula C29H28F5N3O6S and a molecular weight of 641.62 g/mol. Its IUPAC name is tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID135315685
Molecular FormulaC29H28F5N3O6S
Molecular Weight641.62 g/mol
Exact Mass641.16
IUPAC Nametert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)[C@@H](O)[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C29H28F5N3O6S/c1-28(2,3)43-27(39)36-14-22(35-44(40,41)19-8-6-18(7-9-19)42-29(32,33)34)26(38)25(15-36)37-23-10-4-16(30)12-20(23)21-13-17(31)5-11-24(21)37/h4-13,22,25-26,35,38H,14-15H2,1-3H3/t22-,25-,26+/m1/s1
InChIKeyIOEIDOQNSNPIFK-RCXJIHSJSA-N
XLogP5.47
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.62
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 135316019
tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126693842
N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 134402065
tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate
CID 135315512
N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 126673524
tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 157328093
tert-butyl (3S,4R,5R)-4-hydroxy-3-phenoxazin-10-yl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 169430287
tert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
CID 164862583
N-[(2R)-3-(3,6-dicyanocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 134403567
methyl (3S,4R,5R)-4-hydroxy-3-phenoxazin-10-yl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126673519
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 170049610
N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123596834

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate (CID 135315685) is tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)[C@@H](O)[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is IOEIDOQNSNPIFK-RCXJIHSJSA-N. The full InChI is InChI=1S/C29H28F5N3O6S/c1-28(2,3)43-27(39)36-14-22(35-44(40,41)19-8-6-18(7-9-19)42-29(32,33)34)26(38)25(15-36)37-23-10-4-16(30)12-20(23)21-13-17(31)5-11-24(21)37/h4-13,22,25-26,35,38H,14-15H2,1-3H3/t22-,25-,26+/m1/s1.
What are the key properties of tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 641.62 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 135315685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).