5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole

C21H21F3N2O3S — CID 75615140

IUPAC5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(C3CCN(Cc4ccc(C(F)(F)F)cc4)C3)nc2c1
InChIInChI=1S/C21H21F3N2O3S/c1-2-30(27,28)17-7-8-19-18(11-17)25-20(29-19)15-9-10-26(13-15)12-14-3-5-16(6-4-14)21(22,23)24/h3-8,11,15H,2,9-10,12-13H2,1H3
InChIKeyDUFCDONSDHASKW-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.63
Rot. Bonds5

About 5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole

5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole (PubChem CID 75615140) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
PubChem CID75615140
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(C3CCN(Cc4ccc(C(F)(F)F)cc4)C3)nc2c1
InChIInChI=1S/C21H21F3N2O3S/c1-2-30(27,28)17-7-8-19-18(11-17)25-20(29-19)15-9-10-26(13-15)12-14-3-5-16(6-4-14)21(22,23)24/h3-8,11,15H,2,9-10,12-13H2,1H3
InChIKeyDUFCDONSDHASKW-UHFFFAOYSA-N
XLogP4.63
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole (CID 75615140) is 5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(C3CCN(Cc4ccc(C(F)(F)F)cc4)C3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
The InChIKey is DUFCDONSDHASKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-2-30(27,28)17-7-8-19-18(11-17)25-20(29-19)15-9-10-26(13-15)12-14-3-5-16(6-4-14)21(22,23)24/h3-8,11,15H,2,9-10,12-13H2,1H3.
What are the key properties of 5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole?
5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole has a molecular weight of 438.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 75615140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).