N-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide

C36H30F4N4O5 — CID 139582710

IUPACN-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)c1)c1cc(-c2ccc3c(c2)CCCC3)on1
InChIInChI=1S/C36H30F4N4O5/c37-35(38)36(39,40)47-30-14-13-26(41-33(45)28-18-31(48-43-28)24-11-9-20-5-1-3-7-22(20)15-24)17-27(30)42-34(46)29-19-32(49-44-29)25-12-10-21-6-2-4-8-23(21)16-25/h9-19,35H,1-8H2,(H,41,45)(H,42,46)
InChIKeyLRDNPDQSZBHFNR-UHFFFAOYSA-N
MW674.65 g/mol
LogP8.50
Rot. Bonds9

About N-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide

N-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide (PubChem CID 139582710) has the molecular formula C36H30F4N4O5 and a molecular weight of 674.65 g/mol. Its IUPAC name is N-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide
PubChem CID139582710
Molecular FormulaC36H30F4N4O5
Molecular Weight674.65 g/mol
Exact Mass674.22
IUPAC NameN-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)c1)c1cc(-c2ccc3c(c2)CCCC3)on1
InChIInChI=1S/C36H30F4N4O5/c37-35(38)36(39,40)47-30-14-13-26(41-33(45)28-18-31(48-43-28)24-11-9-20-5-1-3-7-22(20)15-24)17-27(30)42-34(46)29-19-32(49-44-29)25-12-10-21-6-2-4-8-23(21)16-25/h9-19,35H,1-8H2,(H,41,45)(H,42,46)
InChIKeyLRDNPDQSZBHFNR-UHFFFAOYSA-N
XLogP8.50
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.65
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide (CID 139582710) is N-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide is O=C(Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)c1)c1cc(-c2ccc3c(c2)CCCC3)on1.
What is the InChIKey of N-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is LRDNPDQSZBHFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F4N4O5/c37-35(38)36(39,40)47-30-14-13-26(41-33(45)28-18-31(48-43-28)24-11-9-20-5-1-3-7-22(20)15-24)17-27(30)42-34(46)29-19-32(49-44-29)25-12-10-21-6-2-4-8-23(21)16-25/h9-19,35H,1-8H2,(H,41,45)(H,42,46).
What are the key properties of N-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide?
N-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 674.65 g/mol, XLogP of 8.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,2,2-tetrafluoroethoxy)-3-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carbonyl]amino]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 139582710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).