4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid

C21H23F3N2O5 — CID 66906358

IUPAC4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid
SMILESO=C(O)N1CCCC(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)CC1
InChIInChI=1S/C21H23F3N2O5/c22-21(23,24)30-17-6-2-1-5-15(17)18-16(19(31-25-18)13-7-8-13)12-29-14-4-3-10-26(11-9-14)20(27)28/h1-2,5-6,13-14H,3-4,7-12H2,(H,27,28)
InChIKeyXJKMYNIRWNJKQS-UHFFFAOYSA-N
MW440.42 g/mol
LogP5.17
Rot. Bonds6

About 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid

4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid (PubChem CID 66906358) has the molecular formula C21H23F3N2O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid
PubChem CID66906358
Molecular FormulaC21H23F3N2O5
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Name4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid
SMILESO=C(O)N1CCCC(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)CC1
InChIInChI=1S/C21H23F3N2O5/c22-21(23,24)30-17-6-2-1-5-15(17)18-16(19(31-25-18)13-7-8-13)12-29-14-4-3-10-26(11-9-14)20(27)28/h1-2,5-6,13-14H,3-4,7-12H2,(H,27,28)
InChIKeyXJKMYNIRWNJKQS-UHFFFAOYSA-N
XLogP5.17
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid?
The IUPAC name of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid (CID 66906358) is 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid?
The canonical SMILES for 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid is O=C(O)N1CCCC(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)CC1.
What is the InChIKey of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid?
The InChIKey is XJKMYNIRWNJKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5/c22-21(23,24)30-17-6-2-1-5-15(17)18-16(19(31-25-18)13-7-8-13)12-29-14-4-3-10-26(11-9-14)20(27)28/h1-2,5-6,13-14H,3-4,7-12H2,(H,27,28).
What are the key properties of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid?
4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid has a molecular weight of 440.42 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepane-1-carboxylic acid is sourced from PubChem (CID 66906358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).