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

C23H33F4N4O5S+ — CID 23647717

IUPAC[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium
SMILESCN(C)C(=O)[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/C23H32F4N4O5S/c1-30(2)21(32)19(20(28)22(33)31-12-11-15(24)13-31)14-3-5-16(6-4-14)29-37(34,35)18-9-7-17(8-10-18)36-23(25,26)27/h7-10,14-16,19-20,29H,3-6,11-13,28H2,1-2H3/p+1/t14?,15-,16?,19-,20-/m0/s1
InChIKeyQYMWMUNYYIXGAZ-YGLLQUJZSA-O
MW553.60 g/mol
LogP1.31
Rot. Bonds8

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

[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium (PubChem CID 23647717) has the molecular formula C23H33F4N4O5S+ and a molecular weight of 553.60 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium
PubChem CID23647717
Molecular FormulaC23H33F4N4O5S+
Molecular Weight553.60 g/mol
Exact Mass553.21
IUPAC Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium
SMILESCN(C)C(=O)[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/C23H32F4N4O5S/c1-30(2)21(32)19(20(28)22(33)31-12-11-15(24)13-31)14-3-5-16(6-4-14)29-37(34,35)18-9-7-17(8-10-18)36-23(25,26)27/h7-10,14-16,19-20,29H,3-6,11-13,28H2,1-2H3/p+1/t14?,15-,16?,19-,20-/m0/s1
InChIKeyQYMWMUNYYIXGAZ-YGLLQUJZSA-O
XLogP1.31
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.60
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-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)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium (CID 23647717) is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium is CN(C)C(=O)[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)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium?
The InChIKey is QYMWMUNYYIXGAZ-YGLLQUJZSA-O. The full InChI is InChI=1S/C23H32F4N4O5S/c1-30(2)21(32)19(20(28)22(33)31-12-11-15(24)13-31)14-3-5-16(6-4-14)29-37(34,35)18-9-7-17(8-10-18)36-23(25,26)27/h7-10,14-16,19-20,29H,3-6,11-13,28H2,1-2H3/p+1/t14?,15-,16?,19-,20-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium has a molecular weight of 553.60 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]butan-2-yl]azanium is sourced from PubChem (CID 23647717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).