(2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol

C26H24F3N3O4 — CID 67171484

IUPAC(2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol
SMILESCCN(C[C@H](O)CO)c1ccc2c(c1)CCc1c-2noc1-c1noc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C26H24F3N3O4/c1-2-32(13-18(34)14-33)17-9-11-19-16(12-17)8-10-20-22(19)30-36-25(20)23-21(26(27,28)29)24(35-31-23)15-6-4-3-5-7-15/h3-7,9,11-12,18,33-34H,2,8,10,13-14H2,1H3/t18-/m0/s1
InChIKeyFUHJIJOKEKSWBQ-SFHVURJKSA-N
MW499.49 g/mol
LogP4.96
Rot. Bonds7

About (2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol

(2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol (PubChem CID 67171484) has the molecular formula C26H24F3N3O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is (2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol
PubChem CID67171484
Molecular FormulaC26H24F3N3O4
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC Name(2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol
SMILESCCN(C[C@H](O)CO)c1ccc2c(c1)CCc1c-2noc1-c1noc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C26H24F3N3O4/c1-2-32(13-18(34)14-33)17-9-11-19-16(12-17)8-10-20-22(19)30-36-25(20)23-21(26(27,28)29)24(35-31-23)15-6-4-3-5-7-15/h3-7,9,11-12,18,33-34H,2,8,10,13-14H2,1H3/t18-/m0/s1
InChIKeyFUHJIJOKEKSWBQ-SFHVURJKSA-N
XLogP4.96
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol (CID 67171484) is (2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol is CCN(C[C@H](O)CO)c1ccc2c(c1)CCc1c-2noc1-c1noc(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of (2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol?
The InChIKey is FUHJIJOKEKSWBQ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24F3N3O4/c1-2-32(13-18(34)14-33)17-9-11-19-16(12-17)8-10-20-22(19)30-36-25(20)23-21(26(27,28)29)24(35-31-23)15-6-4-3-5-7-15/h3-7,9,11-12,18,33-34H,2,8,10,13-14H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol?
(2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol has a molecular weight of 499.49 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[ethyl-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]amino]propane-1,2-diol is sourced from PubChem (CID 67171484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).