(2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide

C24H24ClF3N2O5S — CID 155261960

IUPAC(2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC1CC2(Oc3nc(C4CC(OC(F)(F)F)C4)cs3)CC1C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H24ClF3N2O5S/c25-13-1-2-19-15(5-13)18(31)6-20(33-19)21(32)29-16-9-23(7-12(16)8-23)35-22-30-17(10-36-22)11-3-14(4-11)34-24(26,27)28/h1-2,5,10-12,14,16,18,20,31H,3-4,6-9H2,(H,29,32)/t11?,12?,14?,16?,18-,20-,23?/m1/s1
InChIKeyJIOFRAAATSODNK-IBUXJEQUSA-N
MW544.98 g/mol
LogP4.88
Rot. Bonds6

About (2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155261960) has the molecular formula C24H24ClF3N2O5S and a molecular weight of 544.98 g/mol. Its IUPAC name is (2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155261960
Molecular FormulaC24H24ClF3N2O5S
Molecular Weight544.98 g/mol
Exact Mass544.10
IUPAC Name(2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC1CC2(Oc3nc(C4CC(OC(F)(F)F)C4)cs3)CC1C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H24ClF3N2O5S/c25-13-1-2-19-15(5-13)18(31)6-20(33-19)21(32)29-16-9-23(7-12(16)8-23)35-22-30-17(10-36-22)11-3-14(4-11)34-24(26,27)28/h1-2,5,10-12,14,16,18,20,31H,3-4,6-9H2,(H,29,32)/t11?,12?,14?,16?,18-,20-,23?/m1/s1
InChIKeyJIOFRAAATSODNK-IBUXJEQUSA-N
XLogP4.88
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.98
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-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-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155261960) is (2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NC1CC2(Oc3nc(C4CC(OC(F)(F)F)C4)cs3)CC1C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is JIOFRAAATSODNK-IBUXJEQUSA-N. The full InChI is InChI=1S/C24H24ClF3N2O5S/c25-13-1-2-19-15(5-13)18(31)6-20(33-19)21(32)29-16-9-23(7-12(16)8-23)35-22-30-17(10-36-22)11-3-14(4-11)34-24(26,27)28/h1-2,5,10-12,14,16,18,20,31H,3-4,6-9H2,(H,29,32)/t11?,12?,14?,16?,18-,20-,23?/m1/s1.
What are the key properties of (2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 544.98 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-4-hydroxy-N-[4-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-2-bicyclo[2.1.1]hexanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155261960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).