(E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one

C24H21ClF3N5O3 — CID 118555929

About (E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 118555929) has the molecular formula C24H21ClF3N5O3 and a molecular weight of 519.91 g/mol. Its IUPAC name is (E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one
• PubChem CID: 118555929
• Molecular Formula: C24H21ClF3N5O3
• Molecular Weight: 519.91 g/mol
• Exact Mass: 519.13
• IUPAC Name: (E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1cc(Cl)cc(OC(F)(F)F)c1)N1CC2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2C1
• InChI: InChI=1S/C24H21ClF3N5O3/c25-18-7-14(8-19(10-18)36-24(26,27)28)1-4-22(34)33-11-16-5-6-32(12-17(16)13-33)23(35)15-2-3-20-21(9-15)30-31-29-20/h1-4,7-10,16-17H,5-6,11-13H2,(H,29,30,31)/b4-1+
• InChIKey: YXAAKUPHUOLWSD-DAFODLJHSA-N
• XLogP: 4.14
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.91
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 118555929) is (E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1cc(Cl)cc(OC(F)(F)F)c1)N1CC2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2C1.

What is the InChIKey of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one?

The InChIKey is YXAAKUPHUOLWSD-DAFODLJHSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3/c25-18-7-14(8-19(10-18)36-24(26,27)28)1-4-22(34)33-11-16-5-6-32(12-17(16)13-33)23(35)15-2-3-20-21(9-15)30-31-29-20/h1-4,7-10,16-17H,5-6,11-13H2,(H,29,30,31)/b4-1+.

What are the key properties of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one?

(E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 519.91 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118555929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).