1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone

C22H18F3N5O4 — CID 118270177

IUPAC1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C=C2CN(C(=O)COc3ccc(OC(F)(F)F)cc3)C[C@H]2C1
InChIInChI=1S/C22H18F3N5O4/c23-22(24,25)34-17-4-2-16(3-5-17)33-12-20(31)29-8-14-10-30(11-15(14)9-29)21(32)13-1-6-18-19(7-13)27-28-26-18/h1-7,10,15H,8-9,11-12H2,(H,26,27,28)/t15-/m0/s1
InChIKeyAKGYTRCENRWRKY-HNNXBMFYSA-N
MW473.41 g/mol
LogP2.73
Rot. Bonds5

About 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone

1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone (PubChem CID 118270177) has the molecular formula C22H18F3N5O4 and a molecular weight of 473.41 g/mol. Its IUPAC name is 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
PubChem CID118270177
Molecular FormulaC22H18F3N5O4
Molecular Weight473.41 g/mol
Exact Mass473.13
IUPAC Name1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C=C2CN(C(=O)COc3ccc(OC(F)(F)F)cc3)C[C@H]2C1
InChIInChI=1S/C22H18F3N5O4/c23-22(24,25)34-17-4-2-16(3-5-17)33-12-20(31)29-8-14-10-30(11-15(14)9-29)21(32)13-1-6-18-19(7-13)27-28-26-18/h1-7,10,15H,8-9,11-12H2,(H,26,27,28)/t15-/m0/s1
InChIKeyAKGYTRCENRWRKY-HNNXBMFYSA-N
XLogP2.73
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone?
The IUPAC name of 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone (CID 118270177) is 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone.
What is the SMILES notation for 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone?
The canonical SMILES for 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone is O=C(c1ccc2n[nH]nc2c1)N1C=C2CN(C(=O)COc3ccc(OC(F)(F)F)cc3)C[C@H]2C1.
What is the InChIKey of 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone?
The InChIKey is AKGYTRCENRWRKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H18F3N5O4/c23-22(24,25)34-17-4-2-16(3-5-17)33-12-20(31)29-8-14-10-30(11-15(14)9-29)21(32)13-1-6-18-19(7-13)27-28-26-18/h1-7,10,15H,8-9,11-12H2,(H,26,27,28)/t15-/m0/s1.
What are the key properties of 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone?
1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone has a molecular weight of 473.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone is sourced from PubChem (CID 118270177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).