2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid

C21H22F3NO5S — CID 126495503

IUPAC2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C2CC[C@@H]3C(CCOc4cccc(OC(F)(F)F)c4)CC[C@@H]3O2)n1
InChIInChI=1S/C21H22F3NO5S/c22-21(23,24)30-14-3-1-2-13(10-14)28-9-8-12-4-6-17-15(12)5-7-18(29-17)19-25-16(11-31-19)20(26)27/h1-3,10-12,15,17-18H,4-9H2,(H,26,27)/t12?,15-,17+,18?/m1/s1
InChIKeyGFHCYAHXBOTQBX-XEXMDQGHSA-N
MW457.47 g/mol
LogP5.46
Rot. Bonds7

About 2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid

2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 126495503) has the molecular formula C21H22F3NO5S and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID126495503
Molecular FormulaC21H22F3NO5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Name2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C2CC[C@@H]3C(CCOc4cccc(OC(F)(F)F)c4)CC[C@@H]3O2)n1
InChIInChI=1S/C21H22F3NO5S/c22-21(23,24)30-14-3-1-2-13(10-14)28-9-8-12-4-6-17-15(12)5-7-18(29-17)19-25-16(11-31-19)20(26)27/h1-3,10-12,15,17-18H,4-9H2,(H,26,27)/t12?,15-,17+,18?/m1/s1
InChIKeyGFHCYAHXBOTQBX-XEXMDQGHSA-N
XLogP5.46
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[(2R,4aR,5S,7aS)-5-(phenoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 134537005
2-[(2R,4aR,5S,6S,7aS)-5-[(4-ethyl-3-fluorophenoxy)methyl]-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 140766131
2-[(2R,4aR,5S,6S,7aS)-5-[(4-fluoro-3-propan-2-ylphenoxy)methyl]-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 140766120
2-[(2R,4aR,5S,6R,7aS)-5-[(2,5-dichlorophenoxy)methyl]-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 134536931
2-[(2R,4aR,5S,6S,7aS)-6-hydroxy-5-[[4-(methoxymethyl)-3-methylphenoxy]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 140766117
2-[(3S,5aR,6R,8aS)-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-1,3-thiazole-4-carboxylic acid
CID 137482635
2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 5014907
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3667430
2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 169498549
propan-2-yl 2-[(2R,4aR,5S,6S,7aS)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylate
CID 134238302
7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid
CID 142757334
2-[1-[[4-(dimethylamino)phenyl]carbamothioyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3831170

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid (CID 126495503) is 2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C2CC[C@@H]3C(CCOc4cccc(OC(F)(F)F)c4)CC[C@@H]3O2)n1.
What is the InChIKey of 2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GFHCYAHXBOTQBX-XEXMDQGHSA-N. The full InChI is InChI=1S/C21H22F3NO5S/c22-21(23,24)30-14-3-1-2-13(10-14)28-9-8-12-4-6-17-15(12)5-7-18(29-17)19-25-16(11-31-19)20(26)27/h1-3,10-12,15,17-18H,4-9H2,(H,26,27)/t12?,15-,17+,18?/m1/s1.
What are the key properties of 2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 457.47 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-5-[2-[3-(trifluoromethoxy)phenoxy]ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 126495503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).