(E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one

About (E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 118270912) has the molecular formula C24H20F3N5O4 and a molecular weight of 499.45 g/mol. Its IUPAC name is (E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name	(E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID	118270912
Molecular Formula	C24H20F3N5O4
Molecular Weight	499.45 g/mol
Exact Mass	499.15
IUPAC Name	(E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILES	COc1cc(/C=C/C(=O)N2CC3=CN(C(=O)c4ccc5n[nH]nc5c4)C[C@H]3C2)cc(OC(F)(F)F)c1
InChI	InChI=1S/C24H20F3N5O4/c1-35-18-6-14(7-19(9-18)36-24(25,26)27)2-5-22(33)31-10-16-12-32(13-17(16)11-31)23(34)15-3-4-20-21(8-15)29-30-28-20/h2-9,12,17H,10-11,13H2,1H3,(H,28,29,30)/b5-2+/t17-/m1/s1
InChIKey	XNEYEGGBDXWBPT-WAUBUAMCSA-N
XLogP	3.38
TPSA	100.65 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.45
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 118270912) is (E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CC3=CN(C(=O)c4ccc5n[nH]nc5c4)C[C@H]3C2)cc(OC(F)(F)F)c1.

What is the InChIKey of (E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one?

The InChIKey is XNEYEGGBDXWBPT-WAUBUAMCSA-N. The full InChI is InChI=1S/C24H20F3N5O4/c1-35-18-6-14(7-19(9-18)36-24(25,26)27)2-5-22(33)31-10-16-12-32(13-17(16)11-31)23(34)15-3-4-20-21(8-15)29-30-28-20/h2-9,12,17H,10-11,13H2,1H3,(H,28,29,30)/b5-2+/t17-/m1/s1.

What are the key properties of (E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one?

(E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 499.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118270912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).