(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

C23H22ClF3N2O5 — CID 155263236

IUPAC(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
SMILESO=C(NC12CC(c3cnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H22ClF3N2O5/c24-12-1-2-16-14(5-12)15(30)6-17(32-16)19(31)29-22-8-21(9-22,10-22)18-7-28-20(33-18)11-3-13(4-11)34-23(25,26)27/h1-2,5,7,11,13,15,17,30H,3-4,6,8-10H2,(H,29,31)/t11?,13?,15-,17+,21?,22?/m1/s1
InChIKeyLINFFHYVASPDLM-MKHJLBGQSA-N
MW498.89 g/mol
LogP4.29
Rot. Bonds5

About (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

(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 (PubChem CID 155263236) has the molecular formula C23H22ClF3N2O5 and a molecular weight of 498.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155263236
Molecular FormulaC23H22ClF3N2O5
Molecular Weight498.89 g/mol
Exact Mass498.12
IUPAC Name(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
SMILESO=C(NC12CC(c3cnc(C4CC(OC(F)(F)F)C4)o3)(C1)C2)[C@@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H22ClF3N2O5/c24-12-1-2-16-14(5-12)15(30)6-17(32-16)19(31)29-22-8-21(9-22,10-22)18-7-28-20(33-18)11-3-13(4-11)34-23(25,26)27/h1-2,5,7,11,13,15,17,30H,3-4,6,8-10H2,(H,29,31)/t11?,13?,15-,17+,21?,22?/m1/s1
InChIKeyLINFFHYVASPDLM-MKHJLBGQSA-N
XLogP4.29
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.89
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(2R,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 155254270
6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254277
(2R,4R)-6-chloro-N-[3-[2-(4-chloro-3-fluorophenyl)-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254338
(2S,4R)-6-chloro-N-[3-[5-(4-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254347
(2R,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[2.2.2]octanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254399
(2R,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 155254414
(2R,4R)-6-chloro-N-[3-[5-(4-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254535
(2R)-6-chloro-4-oxo-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-2,3-dihydrochromene-2-carboxamide
CID 155254661
(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
(2R,4R)-6-chloro-4-hydroxy-N-[(3R,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]oxan-3-yl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254756
N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]-1,3-oxazole-5-carboxamide
CID 155256815

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC12CC(c3cnc(C4CC(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]-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is LINFFHYVASPDLM-MKHJLBGQSA-N. The full InChI is InChI=1S/C23H22ClF3N2O5/c24-12-1-2-16-14(5-12)15(30)6-17(32-16)19(31)29-22-8-21(9-22,10-22)18-7-28-20(33-18)11-3-13(4-11)34-23(25,26)27/h1-2,5,7,11,13,15,17,30H,3-4,6,8-10H2,(H,29,31)/t11?,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]-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]-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 498.89 g/mol, XLogP of 4.29, 5 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-[3-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155263236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).