(2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide

C22H22ClF3N2O5 — CID 155263129

IUPAC(2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCc1ncc(C2CC(OC(F)(F)F)C2)o1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C22H22ClF3N2O5/c1-11(28-21(30)18-9-16(29)15-8-13(23)3-4-17(15)31-18)2-5-20-27-10-19(32-20)12-6-14(7-12)33-22(24,25)26/h3-4,8,10,12,14,16,18,29H,1-2,5-7,9H2,(H,28,30)/t12?,14?,16-,18-/m1/s1
InChIKeyGCUVTZAJQUHLEA-WYTDXMKESA-N
MW486.87 g/mol
LogP4.56
Rot. Bonds7

About (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155263129) has the molecular formula C22H22ClF3N2O5 and a molecular weight of 486.87 g/mol. Its IUPAC name is (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155263129
Molecular FormulaC22H22ClF3N2O5
Molecular Weight486.87 g/mol
Exact Mass486.12
IUPAC Name(2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCc1ncc(C2CC(OC(F)(F)F)C2)o1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C22H22ClF3N2O5/c1-11(28-21(30)18-9-16(29)15-8-13(23)3-4-17(15)31-18)2-5-20-27-10-19(32-20)12-6-14(7-12)33-22(24,25)26/h3-4,8,10,12,14,16,18,29H,1-2,5-7,9H2,(H,28,30)/t12?,14?,16-,18-/m1/s1
InChIKeyGCUVTZAJQUHLEA-WYTDXMKESA-N
XLogP4.56
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.87
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-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-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155263129) is (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide is C=C(CCc1ncc(C2CC(OC(F)(F)F)C2)o1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is GCUVTZAJQUHLEA-WYTDXMKESA-N. The full InChI is InChI=1S/C22H22ClF3N2O5/c1-11(28-21(30)18-9-16(29)15-8-13(23)3-4-17(15)31-18)2-5-20-27-10-19(32-20)12-6-14(7-12)33-22(24,25)26/h3-4,8,10,12,14,16,18,29H,1-2,5-7,9H2,(H,28,30)/t12?,14?,16-,18-/m1/s1.
What are the key properties of (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 486.87 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155263129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).