2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide

C25H29F3N2O5S — CID 10186568

IUPAC2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)NS(=O)(=O)CCC)c1ccccc1
InChIInChI=1S/C25H29F3N2O5S/c1-4-10-17-15-19-22(35-29-23(19)25(26,27)28)18(11-5-2)20(17)34-21(16-12-8-7-9-13-16)24(31)30-36(32,33)14-6-3/h7-9,12-13,15,21H,4-6,10-11,14H2,1-3H3,(H,30,31)
InChIKeyKYRRIQIIOUBVPD-UHFFFAOYSA-N
MW526.58 g/mol
LogP5.73
Rot. Bonds11

About 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide

2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide (PubChem CID 10186568) has the molecular formula C25H29F3N2O5S and a molecular weight of 526.58 g/mol. Its IUPAC name is 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide.

Molecular Properties

Compound Name2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide
PubChem CID10186568
Molecular FormulaC25H29F3N2O5S
Molecular Weight526.58 g/mol
Exact Mass526.17
IUPAC Name2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide
SMILESCCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)NS(=O)(=O)CCC)c1ccccc1
InChIInChI=1S/C25H29F3N2O5S/c1-4-10-17-15-19-22(35-29-23(19)25(26,27)28)18(11-5-2)20(17)34-21(16-12-8-7-9-13-16)24(31)30-36(32,33)14-6-3/h7-9,12-13,15,21H,4-6,10-11,14H2,1-3H3,(H,30,31)
InChIKeyKYRRIQIIOUBVPD-UHFFFAOYSA-N
XLogP5.73
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide?
The IUPAC name of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide (CID 10186568) is 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide.
What is the SMILES notation for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide?
The canonical SMILES for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide is CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)NS(=O)(=O)CCC)c1ccccc1.
What is the InChIKey of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide?
The InChIKey is KYRRIQIIOUBVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O5S/c1-4-10-17-15-19-22(35-29-23(19)25(26,27)28)18(11-5-2)20(17)34-21(16-12-8-7-9-13-16)24(31)30-36(32,33)14-6-3/h7-9,12-13,15,21H,4-6,10-11,14H2,1-3H3,(H,30,31).
What are the key properties of 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide?
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide has a molecular weight of 526.58 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide is sourced from PubChem (CID 10186568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).