(2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

C25H28ClF2N3O6 — CID 162096646

IUPAC(2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCC(F)(F)OC1CC(c2nnc(C34CCC(NC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(CC3)CO4)o2)C1
InChIInChI=1S/C25H28ClF2N3O6/c1-23(27,28)37-15-8-13(9-15)21-30-31-22(36-21)25-6-4-24(5-7-25,12-34-25)29-20(33)19-11-17(32)16-10-14(26)2-3-18(16)35-19/h2-3,10,13,15,17,19,32H,4-9,11-12H2,1H3,(H,29,33)/t13?,15?,17-,19-,24?,25?/m1/s1
InChIKeyABFCBPGEMNGPPF-AQSPIBNNSA-N
MW539.96 g/mol
LogP4.14
Rot. Bonds6

About (2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 162096646) has the molecular formula C25H28ClF2N3O6 and a molecular weight of 539.96 g/mol. Its IUPAC name is (2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID162096646
Molecular FormulaC25H28ClF2N3O6
Molecular Weight539.96 g/mol
Exact Mass539.16
IUPAC Name(2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCC(F)(F)OC1CC(c2nnc(C34CCC(NC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(CC3)CO4)o2)C1
InChIInChI=1S/C25H28ClF2N3O6/c1-23(27,28)37-15-8-13(9-15)21-30-31-22(36-21)25-6-4-24(5-7-25,12-34-25)29-20(33)19-11-17(32)16-10-14(26)2-3-18(16)35-19/h2-3,10,13,15,17,19,32H,4-9,11-12H2,1H3,(H,29,33)/t13?,15?,17-,19-,24?,25?/m1/s1
InChIKeyABFCBPGEMNGPPF-AQSPIBNNSA-N
XLogP4.14
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.96
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (CID 162096646) is (2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is CC(F)(F)OC1CC(c2nnc(C34CCC(NC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(CC3)CO4)o2)C1.
What is the InChIKey of (2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is ABFCBPGEMNGPPF-AQSPIBNNSA-N. The full InChI is InChI=1S/C25H28ClF2N3O6/c1-23(27,28)37-15-8-13(9-15)21-30-31-22(36-21)25-6-4-24(5-7-25,12-34-25)29-20(33)19-11-17(32)16-10-14(26)2-3-18(16)35-19/h2-3,10,13,15,17,19,32H,4-9,11-12H2,1H3,(H,29,33)/t13?,15?,17-,19-,24?,25?/m1/s1.
What are the key properties of (2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 539.96 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-N-[1-[5-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 162096646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).