3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane

C25H31F3N2O5 — CID 142134673

IUPAC3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane
SMILESCC.CN(CCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1)c1nc2c(o1)C=CC/C=C\C2
InChIInChI=1S/C23H25F3N2O5.C2H6/c1-28(22-27-18-6-4-2-3-5-7-19(18)33-22)12-13-31-17-10-8-16(9-11-17)14-20(21(29)30)32-15-23(24,25)26;1-2/h2,4-5,7-11,20H,3,6,12-15H2,1H3,(H,29,30);1-2H3/b4-2-,7-5?;
InChIKeyFNAUGBOXFZEBDA-QCHOVWSHSA-N
MW496.53 g/mol
LogP5.31
Rot. Bonds10

About 3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane

3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane (PubChem CID 142134673) has the molecular formula C25H31F3N2O5 and a molecular weight of 496.53 g/mol. Its IUPAC name is 3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane.

Molecular Properties

Compound Name3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane
PubChem CID142134673
Molecular FormulaC25H31F3N2O5
Molecular Weight496.53 g/mol
Exact Mass496.22
IUPAC Name3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane
SMILESCC.CN(CCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1)c1nc2c(o1)C=CC/C=C\C2
InChIInChI=1S/C23H25F3N2O5.C2H6/c1-28(22-27-18-6-4-2-3-5-7-19(18)33-22)12-13-31-17-10-8-16(9-11-17)14-20(21(29)30)32-15-23(24,25)26;1-2/h2,4-5,7-11,20H,3,6,12-15H2,1H3,(H,29,30);1-2H3/b4-2-,7-5?;
InChIKeyFNAUGBOXFZEBDA-QCHOVWSHSA-N
XLogP5.31
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid
CID 12964619
(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 11146106
N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine
CID 71021586
3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 73301342
3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231801
2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid
CID 23362217
2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22234588
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate
CID 23362209
3-[4-[2-[6-[(E)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 16661629
methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate
CID 23362230
2-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-ethoxyacetic acid
CID 11675095
2-ethoxy-3-[4-[2-[propylcarbamoyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
CID 22232624

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane?
The IUPAC name of 3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane (CID 142134673) is 3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane.
What is the SMILES notation for 3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane?
The canonical SMILES for 3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane is CC.CN(CCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1)c1nc2c(o1)C=CC/C=C\C2.
What is the InChIKey of 3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane?
The InChIKey is FNAUGBOXFZEBDA-QCHOVWSHSA-N. The full InChI is InChI=1S/C23H25F3N2O5.C2H6/c1-28(22-27-18-6-4-2-3-5-7-19(18)33-22)12-13-31-17-10-8-16(9-11-17)14-20(21(29)30)32-15-23(24,25)26;1-2/h2,4-5,7-11,20H,3,6,12-15H2,1H3,(H,29,30);1-2H3/b4-2-,7-5?;.
What are the key properties of 3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane?
3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane has a molecular weight of 496.53 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[(5Z)-4,7-dihydrocycloocta[d][1,3]oxazol-2-yl]-methylamino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid;ethane is sourced from PubChem (CID 142134673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).