2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid

C20H17F6N7O2S — CID 88569790

IUPAC2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cnc(N3CC4CN(c5cc(C(F)(F)F)ccc5C(F)(F)F)CC4C3)s2)n1
InChIInChI=1S/C20H17F6N7O2S/c21-19(22,23)12-1-2-13(20(24,25)26)14(3-12)31-5-10-7-32(8-11(10)6-31)18-27-4-15(36-18)17-28-30-33(29-17)9-16(34)35/h1-4,10-11H,5-9H2,(H,34,35)
InChIKeyYJTQSSXUYYBWCR-UHFFFAOYSA-N
MW533.46 g/mol
LogP3.49
Rot. Bonds5

About 2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid

2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid (PubChem CID 88569790) has the molecular formula C20H17F6N7O2S and a molecular weight of 533.46 g/mol. Its IUPAC name is 2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
PubChem CID88569790
Molecular FormulaC20H17F6N7O2S
Molecular Weight533.46 g/mol
Exact Mass533.11
IUPAC Name2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cnc(N3CC4CN(c5cc(C(F)(F)F)ccc5C(F)(F)F)CC4C3)s2)n1
InChIInChI=1S/C20H17F6N7O2S/c21-19(22,23)12-1-2-13(20(24,25)26)14(3-12)31-5-10-7-32(8-11(10)6-31)18-27-4-15(36-18)17-28-30-33(29-17)9-16(34)35/h1-4,10-11H,5-9H2,(H,34,35)
InChIKeyYJTQSSXUYYBWCR-UHFFFAOYSA-N
XLogP3.49
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid with MolForge

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Related Compounds

2-[5-[2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58043000
2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539886
2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539905
2-[5-[2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 46871505
2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
CID 59321674
tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
CID 58539750
1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one
CID 58539943
ethyl 2-[5-[2-[3-methyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
CID 90761720
2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58564333
2-[5-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid;2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetic acid
CID 159447810
2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
CID 59321703
2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 56602744

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid (CID 88569790) is 2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2cnc(N3CC4CN(c5cc(C(F)(F)F)ccc5C(F)(F)F)CC4C3)s2)n1.
What is the InChIKey of 2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
The InChIKey is YJTQSSXUYYBWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N7O2S/c21-19(22,23)12-1-2-13(20(24,25)26)14(3-12)31-5-10-7-32(8-11(10)6-31)18-27-4-15(36-18)17-28-30-33(29-17)9-16(34)35/h1-4,10-11H,5-9H2,(H,34,35).
What are the key properties of 2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid has a molecular weight of 533.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 88569790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).