1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone

C22H21F3N2O5 — CID 126735367

IUPAC1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone
SMILESCC(=O)N1CCOC[C@@H]1CCOc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C22H21F3N2O5/c1-14(28)27-9-11-29-13-17(27)8-10-30-21-19-12-16(4-7-20(19)32-26-21)15-2-5-18(6-3-15)31-22(23,24)25/h2-7,12,17H,8-11,13H2,1H3/t17-/m0/s1
InChIKeyHROGCFIBVMJBFV-KRWDZBQOSA-N
MW450.41 g/mol
LogP4.41
Rot. Bonds6

About 1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone

1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone (PubChem CID 126735367) has the molecular formula C22H21F3N2O5 and a molecular weight of 450.41 g/mol. Its IUPAC name is 1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone
PubChem CID126735367
Molecular FormulaC22H21F3N2O5
Molecular Weight450.41 g/mol
Exact Mass450.14
IUPAC Name1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone
SMILESCC(=O)N1CCOC[C@@H]1CCOc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C22H21F3N2O5/c1-14(28)27-9-11-29-13-17(27)8-10-30-21-19-12-16(4-7-20(19)32-26-21)15-2-5-18(6-3-15)31-22(23,24)25/h2-7,12,17H,8-11,13H2,1H3/t17-/m0/s1
InChIKeyHROGCFIBVMJBFV-KRWDZBQOSA-N
XLogP4.41
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone (CID 126735367) is 1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone is CC(=O)N1CCOC[C@@H]1CCOc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone?
The InChIKey is HROGCFIBVMJBFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21F3N2O5/c1-14(28)27-9-11-29-13-17(27)8-10-30-21-19-12-16(4-7-20(19)32-26-21)15-2-5-18(6-3-15)31-22(23,24)25/h2-7,12,17H,8-11,13H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone?
1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone has a molecular weight of 450.41 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone is sourced from PubChem (CID 126735367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).