3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid

C35H30F4N4O7 — CID 68598232

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5C(F)(F)F)n4)c(F)c3)C(=O)O)o2)cc1
InChIInChI=1S/C35H30F4N4O7/c1-18-5-8-20(9-6-18)27-13-14-28(48-27)30(44)41-26(32(45)46)16-19-7-11-23(25(36)15-19)29-42-31(50-43-29)22-12-10-21(17-24(22)35(37,38)39)40-33(47)49-34(2,3)4/h5-15,17,26H,16H2,1-4H3,(H,40,47)(H,41,44)(H,45,46)
InChIKeyYUHKHZUOYXNYMS-UHFFFAOYSA-N
MW694.64 g/mol
LogP7.90
Rot. Bonds9

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid (PubChem CID 68598232) has the molecular formula C35H30F4N4O7 and a molecular weight of 694.64 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
PubChem CID68598232
Molecular FormulaC35H30F4N4O7
Molecular Weight694.64 g/mol
Exact Mass694.21
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5C(F)(F)F)n4)c(F)c3)C(=O)O)o2)cc1
InChIInChI=1S/C35H30F4N4O7/c1-18-5-8-20(9-6-18)27-13-14-28(48-27)30(44)41-26(32(45)46)16-19-7-11-23(25(36)15-19)29-42-31(50-43-29)22-12-10-21(17-24(22)35(37,38)39)40-33(47)49-34(2,3)4/h5-15,17,26H,16H2,1-4H3,(H,40,47)(H,41,44)(H,45,46)
InChIKeyYUHKHZUOYXNYMS-UHFFFAOYSA-N
XLogP7.90
TPSA156.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.64
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid (CID 68598232) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid is Cc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5C(F)(F)F)n4)c(F)c3)C(=O)O)o2)cc1.
What is the InChIKey of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?
The InChIKey is YUHKHZUOYXNYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F4N4O7/c1-18-5-8-20(9-6-18)27-13-14-28(48-27)30(44)41-26(32(45)46)16-19-7-11-23(25(36)15-19)29-42-31(50-43-29)22-12-10-21(17-24(22)35(37,38)39)40-33(47)49-34(2,3)4/h5-15,17,26H,16H2,1-4H3,(H,40,47)(H,41,44)(H,45,46).
What are the key properties of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid?
3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid has a molecular weight of 694.64 g/mol, XLogP of 7.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68598232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).