(2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide

C21H24ClF3N2O6 — CID 155263195

IUPAC(2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCNC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1)NC(=O)COC1CC(OC(F)(F)F)C1
InChIInChI=1S/C21H24ClF3N2O6/c1-11(27-19(29)10-31-13-7-14(8-13)33-21(23,24)25)4-5-26-20(30)18-9-16(28)15-6-12(22)2-3-17(15)32-18/h2-3,6,13-14,16,18,28H,1,4-5,7-10H2,(H,26,30)(H,27,29)/t13?,14?,16-,18-/m1/s1
InChIKeyPUZPUODNTWYNGC-WOVHFWOGSA-N
MW492.88 g/mol
LogP2.74
Rot. Bonds9

About (2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155263195) has the molecular formula C21H24ClF3N2O6 and a molecular weight of 492.88 g/mol. Its IUPAC name is (2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155263195
Molecular FormulaC21H24ClF3N2O6
Molecular Weight492.88 g/mol
Exact Mass492.13
IUPAC Name(2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCNC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1)NC(=O)COC1CC(OC(F)(F)F)C1
InChIInChI=1S/C21H24ClF3N2O6/c1-11(27-19(29)10-31-13-7-14(8-13)33-21(23,24)25)4-5-26-20(30)18-9-16(28)15-6-12(22)2-3-17(15)32-18/h2-3,6,13-14,16,18,28H,1,4-5,7-10H2,(H,26,30)(H,27,29)/t13?,14?,16-,18-/m1/s1
InChIKeyPUZPUODNTWYNGC-WOVHFWOGSA-N
XLogP2.74
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.88
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-6-chloro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]but-3-enyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 174169637
N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide
CID 166853499
(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
(2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 175728121
(2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263251
N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide
CID 155263305
(2R,4R)-6-chloro-N-[4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263231
(2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide
CID 155254373
(2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263236
(2R,4R)-6-chloro-N-[4-(5-chloroindazol-1-yl)but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263222
(2R,4R)-6-chloro-4-hydroxy-N-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254547
(2R,4R)-6-chloro-4-hydroxy-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254666

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155263195) is (2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide is C=C(CCNC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1)NC(=O)COC1CC(OC(F)(F)F)C1.
What is the InChIKey of (2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is PUZPUODNTWYNGC-WOVHFWOGSA-N. The full InChI is InChI=1S/C21H24ClF3N2O6/c1-11(27-19(29)10-31-13-7-14(8-13)33-21(23,24)25)4-5-26-20(30)18-9-16(28)15-6-12(22)2-3-17(15)32-18/h2-3,6,13-14,16,18,28H,1,4-5,7-10H2,(H,26,30)(H,27,29)/t13?,14?,16-,18-/m1/s1.
What are the key properties of (2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 492.88 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155263195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).