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

C19H17ClF3N7O2S — CID 58043000

About 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

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 (PubChem CID 58043000) has the molecular formula C19H17ClF3N7O2S and a molecular weight of 499.91 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58043000
• Molecular Formula: C19H17ClF3N7O2S
• Molecular Weight: 499.91 g/mol
• Exact Mass: 499.08
• IUPAC Name: 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
• SMILES: O=C(O)Cn1nnc(-c2cnc(N3CC4CN(c5cc(C(F)(F)F)ccc5Cl)CC4C3)s2)n1
• InChI: InChI=1S/C19H17ClF3N7O2S/c20-13-2-1-12(19(21,22)23)3-14(13)28-5-10-7-29(8-11(10)6-28)18-24-4-15(33-18)17-25-27-30(26-17)9-16(31)32/h1-4,10-11H,5-9H2,(H,31,32)
• InChIKey: DONMCCWEXJFPPI-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.91
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)Cn1nnc(-c2cnc(N3CC4CN(c5cc(C(F)(F)F)ccc5Cl)CC4C3)s2)n1.

What is the InChIKey of 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?

The InChIKey is DONMCCWEXJFPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N7O2S/c20-13-2-1-12(19(21,22)23)3-14(13)28-5-10-7-29(8-11(10)6-28)18-24-4-15(33-18)17-25-27-30(26-17)9-16(31)32/h1-4,10-11H,5-9H2,(H,31,32).

What are the key properties of 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?

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 has a molecular weight of 499.91 g/mol, XLogP of 3.13, 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-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 is sourced from PubChem (CID 58043000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).