(2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide

C24H23ClF3N3O6 — CID 155717292

IUPAC(2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(/N=C/C1C[C@@H]2O[C@H]1C[C@H]2c1nnc(C2CC(OC(F)(F)F)C2)o1)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H23ClF3N3O6/c25-12-1-2-17-14(6-12)16(32)8-20(34-17)21(33)29-9-11-5-19-15(7-18(11)35-19)23-31-30-22(36-23)10-3-13(4-10)37-24(26,27)28/h1-2,6,9-11,13,15-16,18-20,32H,3-5,7-8H2/b29-9+/t10?,11?,13?,15-,16-,18+,19+,20+/m1/s1
InChIKeyYPYWXHHYFRRJAE-LDJFBBRUSA-N
MW541.91 g/mol
LogP4.25
Rot. Bonds5

About (2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide

(2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155717292) has the molecular formula C24H23ClF3N3O6 and a molecular weight of 541.91 g/mol. Its IUPAC name is (2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155717292
Molecular FormulaC24H23ClF3N3O6
Molecular Weight541.91 g/mol
Exact Mass541.12
IUPAC Name(2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(/N=C/C1C[C@@H]2O[C@H]1C[C@H]2c1nnc(C2CC(OC(F)(F)F)C2)o1)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H23ClF3N3O6/c25-12-1-2-17-14(6-12)16(32)8-20(34-17)21(33)29-9-11-5-19-15(7-18(11)35-19)23-31-30-22(36-23)10-3-13(4-10)37-24(26,27)28/h1-2,6,9-11,13,15-16,18-20,32H,3-5,7-8H2/b29-9+/t10?,11?,13?,15-,16-,18+,19+,20+/m1/s1
InChIKeyYPYWXHHYFRRJAE-LDJFBBRUSA-N
XLogP4.25
TPSA116.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.91
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155717292) is (2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(/N=C/C1C[C@@H]2O[C@H]1C[C@H]2c1nnc(C2CC(OC(F)(F)F)C2)o1)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is YPYWXHHYFRRJAE-LDJFBBRUSA-N. The full InChI is InChI=1S/C24H23ClF3N3O6/c25-12-1-2-17-14(6-12)16(32)8-20(34-17)21(33)29-9-11-5-19-15(7-18(11)35-19)23-31-30-22(36-23)10-3-13(4-10)37-24(26,27)28/h1-2,6,9-11,13,15-16,18-20,32H,3-5,7-8H2/b29-9+/t10?,11?,13?,15-,16-,18+,19+,20+/m1/s1.
What are the key properties of (2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide?
(2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 541.91 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-6-chloro-4-hydroxy-N-[[(1S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methylidene]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155717292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).