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

C23H23ClF3N3O6 — CID 155254531

IUPAC(2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC1CC2OC1CC2c1nnc(C2CC(OC(F)(F)F)C2)o1)[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H23ClF3N3O6/c24-10-1-2-16-12(5-10)15(31)8-19(33-16)20(32)28-14-7-17-13(6-18(14)34-17)22-30-29-21(35-22)9-3-11(4-9)36-23(25,26)27/h1-2,5,9,11,13-15,17-19,31H,3-4,6-8H2,(H,28,32)/t9?,11?,13?,14?,15-,17?,18?,19-/m0/s1
InChIKeyJOADWXJBZFREPA-UHEFOVAFSA-N
MW529.90 g/mol
LogP3.52
Rot. Bonds5

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

(2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155254531) has the molecular formula C23H23ClF3N3O6 and a molecular weight of 529.90 g/mol. Its IUPAC name is (2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155254531
Molecular FormulaC23H23ClF3N3O6
Molecular Weight529.90 g/mol
Exact Mass529.12
IUPAC Name(2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC1CC2OC1CC2c1nnc(C2CC(OC(F)(F)F)C2)o1)[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H23ClF3N3O6/c24-10-1-2-16-12(5-10)15(31)8-19(33-16)20(32)28-14-7-17-13(6-18(14)34-17)22-30-29-21(35-22)9-3-11(4-9)36-23(25,26)27/h1-2,5,9,11,13-15,17-19,31H,3-4,6-8H2,(H,28,32)/t9?,11?,13?,14?,15-,17?,18?,19-/m0/s1
InChIKeyJOADWXJBZFREPA-UHEFOVAFSA-N
XLogP3.52
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.90
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155254531) is (2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NC1CC2OC1CC2c1nnc(C2CC(OC(F)(F)F)C2)o1)[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is JOADWXJBZFREPA-UHEFOVAFSA-N. The full InChI is InChI=1S/C23H23ClF3N3O6/c24-10-1-2-16-12(5-10)15(31)8-19(33-16)20(32)28-14-7-17-13(6-18(14)34-17)22-30-29-21(35-22)9-3-11(4-9)36-23(25,26)27/h1-2,5,9,11,13-15,17-19,31H,3-4,6-8H2,(H,28,32)/t9?,11?,13?,14?,15-,17?,18?,19-/m0/s1.
What are the key properties of (2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 529.90 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155254531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).