[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium

C21H30F4N3O4S+ — CID 23647719

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium
SMILESC[C@@H](C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H29F4N3O4S/c1-13(19(26)20(29)28-11-10-15(22)12-28)14-2-4-16(5-3-14)27-33(30,31)18-8-6-17(7-9-18)32-21(23,24)25/h6-9,13-16,19,27H,2-5,10-12,26H2,1H3/p+1/t13-,14?,15-,16?,19-/m0/s1
InChIKeyPGBZOCWEVKURAI-CKEOXSJBSA-O
MW496.55 g/mol
LogP2.24
Rot. Bonds7

About [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium (PubChem CID 23647719) has the molecular formula C21H30F4N3O4S+ and a molecular weight of 496.55 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium
PubChem CID23647719
Molecular FormulaC21H30F4N3O4S+
Molecular Weight496.55 g/mol
Exact Mass496.19
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium
SMILESC[C@@H](C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H29F4N3O4S/c1-13(19(26)20(29)28-11-10-15(22)12-28)14-2-4-16(5-3-14)27-33(30,31)18-8-6-17(7-9-18)32-21(23,24)25/h6-9,13-16,19,27H,2-5,10-12,26H2,1H3/p+1/t13-,14?,15-,16?,19-/m0/s1
InChIKeyPGBZOCWEVKURAI-CKEOXSJBSA-O
XLogP2.24
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium (CID 23647719) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium is C[C@@H](C1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium?
The InChIKey is PGBZOCWEVKURAI-CKEOXSJBSA-O. The full InChI is InChI=1S/C21H29F4N3O4S/c1-13(19(26)20(29)28-11-10-15(22)12-28)14-2-4-16(5-3-14)27-33(30,31)18-8-6-17(7-9-18)32-21(23,24)25/h6-9,13-16,19,27H,2-5,10-12,26H2,1H3/p+1/t13-,14?,15-,16?,19-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium has a molecular weight of 496.55 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium is sourced from PubChem (CID 23647719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).