3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid

C24H24FN3O5 — CID 75368377

IUPAC3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid
SMILESC[C@@H](NC(=O)NC1(c2ccccc2)CCOCC1)c1onc(-c2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C24H24FN3O5/c1-15(21-19(22(29)30)20(28-33-21)16-7-9-18(25)10-8-16)26-23(31)27-24(11-13-32-14-12-24)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,29,30)(H2,26,27,31)/t15-/m1/s1
InChIKeyDFDNTAINKMGEJS-OAHLLOKOSA-N
MW453.47 g/mol
LogP4.24
Rot. Bonds6

About 3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid

3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 75368377) has the molecular formula C24H24FN3O5 and a molecular weight of 453.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID75368377
Molecular FormulaC24H24FN3O5
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC Name3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid
SMILESC[C@@H](NC(=O)NC1(c2ccccc2)CCOCC1)c1onc(-c2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C24H24FN3O5/c1-15(21-19(22(29)30)20(28-33-21)16-7-9-18(25)10-8-16)26-23(31)27-24(11-13-32-14-12-24)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,29,30)(H2,26,27,31)/t15-/m1/s1
InChIKeyDFDNTAINKMGEJS-OAHLLOKOSA-N
XLogP4.24
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid (CID 75368377) is 3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid is C[C@@H](NC(=O)NC1(c2ccccc2)CCOCC1)c1onc(-c2ccc(F)cc2)c1C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is DFDNTAINKMGEJS-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24FN3O5/c1-15(21-19(22(29)30)20(28-33-21)16-7-9-18(25)10-8-16)26-23(31)27-24(11-13-32-14-12-24)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,29,30)(H2,26,27,31)/t15-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid?
3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 453.47 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[(1R)-1-[(4-phenyloxan-4-yl)carbamoylamino]ethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 75368377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).