(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

C23H22ClF3N2O5S — CID 155254547

IUPAC(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
SMILESO=C(NC12CC(Oc3nc(C4CC(OC(F)(F)F)C4)cs3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H22ClF3N2O5S/c24-12-1-2-17-14(5-12)16(30)6-18(32-17)19(31)29-21-8-22(9-21,10-21)34-20-28-15(7-35-20)11-3-13(4-11)33-23(25,26)27/h1-2,5,7,11,13,16,18,30H,3-4,6,8-10H2,(H,29,31)/t11?,13?,16-,18-,21?,22?/m1/s1
InChIKeyVNRZLPDODCLTDL-NEVABSMJSA-N
MW530.95 g/mol
LogP4.63
Rot. Bonds6

About (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

(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 (PubChem CID 155254547) has the molecular formula C23H22ClF3N2O5S and a molecular weight of 530.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155254547
Molecular FormulaC23H22ClF3N2O5S
Molecular Weight530.95 g/mol
Exact Mass530.09
IUPAC Name(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
SMILESO=C(NC12CC(Oc3nc(C4CC(OC(F)(F)F)C4)cs3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H22ClF3N2O5S/c24-12-1-2-17-14(5-12)16(30)6-18(32-17)19(31)29-21-8-22(9-21,10-21)34-20-28-15(7-35-20)11-3-13(4-11)33-23(25,26)27/h1-2,5,7,11,13,16,18,30H,3-4,6,8-10H2,(H,29,31)/t11?,13?,16-,18-,21?,22?/m1/s1
InChIKeyVNRZLPDODCLTDL-NEVABSMJSA-N
XLogP4.63
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.95
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC12CC(Oc3nc(C4CC(OC(F)(F)F)C4)cs3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (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?
The InChIKey is VNRZLPDODCLTDL-NEVABSMJSA-N. The full InChI is InChI=1S/C23H22ClF3N2O5S/c24-12-1-2-17-14(5-12)16(30)6-18(32-17)19(31)29-21-8-22(9-21,10-21)34-20-28-15(7-35-20)11-3-13(4-11)33-23(25,26)27/h1-2,5,7,11,13,16,18,30H,3-4,6,8-10H2,(H,29,31)/t11?,13?,16-,18-,21?,22?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 530.95 g/mol, XLogP of 4.63, 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-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155254547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).