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

C22H22ClF3N2O5S — CID 155263240

IUPAC(2R,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCNC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1)c1csc(OC2CC(OC(F)(F)F)C2)n1
InChIInChI=1S/C22H22ClF3N2O5S/c1-11(16-10-34-21(28-16)31-13-7-14(8-13)33-22(24,25)26)4-5-27-20(30)19-9-17(29)15-6-12(23)2-3-18(15)32-19/h2-3,6,10,13-14,17,19,29H,1,4-5,7-9H2,(H,27,30)/t13?,14?,17-,19-/m1/s1
InChIKeyJWVGHPWOFBYMHG-QDMVDURRSA-N
MW518.94 g/mol
LogP4.65
Rot. Bonds8

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

(2R,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155263240) has the molecular formula C22H22ClF3N2O5S and a molecular weight of 518.94 g/mol. Its IUPAC name is (2R,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]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]oxy-1,3-thiazol-4-yl]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155263240
Molecular FormulaC22H22ClF3N2O5S
Molecular Weight518.94 g/mol
Exact Mass518.09
IUPAC Name(2R,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCNC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1)c1csc(OC2CC(OC(F)(F)F)C2)n1
InChIInChI=1S/C22H22ClF3N2O5S/c1-11(16-10-34-21(28-16)31-13-7-14(8-13)33-22(24,25)26)4-5-27-20(30)19-9-17(29)15-6-12(23)2-3-18(15)32-19/h2-3,6,10,13-14,17,19,29H,1,4-5,7-9H2,(H,27,30)/t13?,14?,17-,19-/m1/s1
InChIKeyJWVGHPWOFBYMHG-QDMVDURRSA-N
XLogP4.65
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.94
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]but-3-enyl]-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-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]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]oxy-1,3-thiazol-4-yl]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155263240) is (2R,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]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]oxy-1,3-thiazol-4-yl]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]oxy-1,3-thiazol-4-yl]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide is C=C(CCNC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1)c1csc(OC2CC(OC(F)(F)F)C2)n1.
What is the InChIKey of (2R,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is JWVGHPWOFBYMHG-QDMVDURRSA-N. The full InChI is InChI=1S/C22H22ClF3N2O5S/c1-11(16-10-34-21(28-16)31-13-7-14(8-13)33-22(24,25)26)4-5-27-20(30)19-9-17(29)15-6-12(23)2-3-18(15)32-19/h2-3,6,10,13-14,17,19,29H,1,4-5,7-9H2,(H,27,30)/t13?,14?,17-,19-/m1/s1.
What are the key properties of (2R,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 518.94 g/mol, XLogP of 4.65, 8 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-[2-[3-(trifluoromethoxy)cyclobutyl]oxy-1,3-thiazol-4-yl]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155263240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).