(2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide

C23H22ClF3N2O6 — CID 155254268

IUPAC(2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC12CC(c3cnc(OC4CC(OC(F)(F)F)C4)o3)(C1)C2)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H22ClF3N2O6/c24-11-1-2-16-14(3-11)15(30)6-17(33-16)19(31)29-22-8-21(9-22,10-22)18-7-28-20(34-18)32-12-4-13(5-12)35-23(25,26)27/h1-3,7,12-13,15,17,30H,4-6,8-10H2,(H,29,31)/t12?,13?,15-,17+,21?,22?/m1/s1
InChIKeyQKUIAFCKCBVKIG-UJVCVHFYSA-N
MW514.88 g/mol
LogP3.95
Rot. Bonds6

About (2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide

(2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155254268) has the molecular formula C23H22ClF3N2O6 and a molecular weight of 514.88 g/mol. Its IUPAC name is (2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155254268
Molecular FormulaC23H22ClF3N2O6
Molecular Weight514.88 g/mol
Exact Mass514.11
IUPAC Name(2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC12CC(c3cnc(OC4CC(OC(F)(F)F)C4)o3)(C1)C2)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H22ClF3N2O6/c24-11-1-2-16-14(3-11)15(30)6-17(33-16)19(31)29-22-8-21(9-22,10-22)18-7-28-20(34-18)32-12-4-13(5-12)35-23(25,26)27/h1-3,7,12-13,15,17,30H,4-6,8-10H2,(H,29,31)/t12?,13?,15-,17+,21?,22?/m1/s1
InChIKeyQKUIAFCKCBVKIG-UJVCVHFYSA-N
XLogP3.95
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.88
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-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-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155254268) is (2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NC12CC(c3cnc(OC4CC(OC(F)(F)F)C4)o3)(C1)C2)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is QKUIAFCKCBVKIG-UJVCVHFYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O6/c24-11-1-2-16-14(3-11)15(30)6-17(33-16)19(31)29-22-8-21(9-22,10-22)18-7-28-20(34-18)32-12-4-13(5-12)35-23(25,26)27/h1-3,7,12-13,15,17,30H,4-6,8-10H2,(H,29,31)/t12?,13?,15-,17+,21?,22?/m1/s1.
What are the key properties of (2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 514.88 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155254268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).