tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate

C23H25F4N3O5S — CID 146301249

IUPACtert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)CC1
InChIInChI=1S/C23H25F4N3O5S/c1-23(2,3)35-22(32)30-8-6-14(7-9-30)29-36(33,34)19-10-13(4-5-16(19)24)21(31)28-15-11-17(25)20(27)18(26)12-15/h4-5,10-12,14,29H,6-9H2,1-3H3,(H,28,31)
InChIKeyDSTPOWHQCYBSIQ-UHFFFAOYSA-N
MW531.53 g/mol
LogP4.17
Rot. Bonds5

About tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 146301249) has the molecular formula C23H25F4N3O5S and a molecular weight of 531.53 g/mol. Its IUPAC name is tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID146301249
Molecular FormulaC23H25F4N3O5S
Molecular Weight531.53 g/mol
Exact Mass531.15
IUPAC Nametert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)CC1
InChIInChI=1S/C23H25F4N3O5S/c1-23(2,3)35-22(32)30-8-6-14(7-9-30)29-36(33,34)19-10-13(4-5-16(19)24)21(31)28-15-11-17(25)20(27)18(26)12-15/h4-5,10-12,14,29H,6-9H2,1-3H3,(H,28,31)
InChIKeyDSTPOWHQCYBSIQ-UHFFFAOYSA-N
XLogP4.17
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 130397517
tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate
CID 146301498
tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate
CID 146301240
tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate
CID 55984768
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
tert-butyl 3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 130425142
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861
[(1S,2S)-2-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]cyclopentyl]carbamic acid
CID 146301482
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid
CID 146301441
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 66560214

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate (CID 146301249) is tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)CC1.
What is the InChIKey of tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is DSTPOWHQCYBSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O5S/c1-23(2,3)35-22(32)30-8-6-14(7-9-30)29-36(33,34)19-10-13(4-5-16(19)24)21(31)28-15-11-17(25)20(27)18(26)12-15/h4-5,10-12,14,29H,6-9H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 531.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 146301249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).