[(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate

C30H32F3NO8S — CID 69352524

IUPAC[(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
SMILESCCCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1
InChIInChI=1S/C30H32F3NO8S/c1-2-5-21-20-25(41-24-9-7-22(8-10-24)30(31,32)33)13-16-27(21)40-19-4-18-39-23-11-14-26(15-12-23)43(37,38)34-17-3-6-28(34)42-29(35)36/h7-16,20,28H,2-6,17-19H2,1H3,(H,35,36)/t28-/m1/s1
InChIKeyAXXAPJGBRUCHHZ-MUUNZHRXSA-N
MW623.65 g/mol
LogP7.10
Rot. Bonds13

About [(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate

[(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate (PubChem CID 69352524) has the molecular formula C30H32F3NO8S and a molecular weight of 623.65 g/mol. Its IUPAC name is [(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
PubChem CID69352524
Molecular FormulaC30H32F3NO8S
Molecular Weight623.65 g/mol
Exact Mass623.18
IUPAC Name[(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
SMILESCCCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1
InChIInChI=1S/C30H32F3NO8S/c1-2-5-21-20-25(41-24-9-7-22(8-10-24)30(31,32)33)13-16-27(21)40-19-4-18-39-23-11-14-26(15-12-23)43(37,38)34-17-3-6-28(34)42-29(35)36/h7-16,20,28H,2-6,17-19H2,1H3,(H,35,36)/t28-/m1/s1
InChIKeyAXXAPJGBRUCHHZ-MUUNZHRXSA-N
XLogP7.10
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.65
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The IUPAC name of [(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate (CID 69352524) is [(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate is CCCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1.
What is the InChIKey of [(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The InChIKey is AXXAPJGBRUCHHZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32F3NO8S/c1-2-5-21-20-25(41-24-9-7-22(8-10-24)30(31,32)33)13-16-27(21)40-19-4-18-39-23-11-14-26(15-12-23)43(37,38)34-17-3-6-28(34)42-29(35)36/h7-16,20,28H,2-6,17-19H2,1H3,(H,35,36)/t28-/m1/s1.
What are the key properties of [(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
[(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 623.65 g/mol, XLogP of 7.10, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[3-[2-propyl-4-[4-(trifluoromethyl)phenoxy]phenoxy]propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 69352524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).