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

C22H22ClF3N2O5 — CID 155263310

IUPAC(2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCc1cc(C2CC(OC(F)(F)F)C2)on1)NC(=O)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C22H22ClF3N2O5/c1-11(27-21(30)20-10-17(29)16-8-13(23)3-5-18(16)31-20)2-4-14-9-19(33-28-14)12-6-15(7-12)32-22(24,25)26/h3,5,8-9,12,15,17,20,29H,1-2,4,6-7,10H2,(H,27,30)/t12?,15?,17-,20+/m1/s1
InChIKeyVPNRUPDJVFPVSY-RECCZHHOSA-N
MW486.87 g/mol
LogP4.56
Rot. Bonds7

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

(2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155263310) has the molecular formula C22H22ClF3N2O5 and a molecular weight of 486.87 g/mol. Its IUPAC name is (2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155263310
Molecular FormulaC22H22ClF3N2O5
Molecular Weight486.87 g/mol
Exact Mass486.12
IUPAC Name(2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCc1cc(C2CC(OC(F)(F)F)C2)on1)NC(=O)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C22H22ClF3N2O5/c1-11(27-21(30)20-10-17(29)16-8-13(23)3-5-18(16)31-20)2-4-14-9-19(33-28-14)12-6-15(7-12)32-22(24,25)26/h3,5,8-9,12,15,17,20,29H,1-2,4,6-7,10H2,(H,27,30)/t12?,15?,17-,20+/m1/s1
InChIKeyVPNRUPDJVFPVSY-RECCZHHOSA-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 (2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-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 (2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155263310) is (2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide is C=C(CCc1cc(C2CC(OC(F)(F)F)C2)on1)NC(=O)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is VPNRUPDJVFPVSY-RECCZHHOSA-N. The full InChI is InChI=1S/C22H22ClF3N2O5/c1-11(27-21(30)20-10-17(29)16-8-13(23)3-5-18(16)31-20)2-4-14-9-19(33-28-14)12-6-15(7-12)32-22(24,25)26/h3,5,8-9,12,15,17,20,29H,1-2,4,6-7,10H2,(H,27,30)/t12?,15?,17-,20+/m1/s1.
What are the key properties of (2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-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 (2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155263310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).