N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C29H22F3N3O3 — CID 67124693

About N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 67124693) has the molecular formula C29H22F3N3O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 67124693
• Molecular Formula: C29H22F3N3O3
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.16
• IUPAC Name: N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: N#CCCNC(=O)C(=Cc1ccc(OC(F)(F)F)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
• InChI: InChI=1S/C29H22F3N3O3/c30-29(31,32)38-25-12-6-20(7-13-25)18-26(28(36)34-17-3-16-33)21-9-14-24(15-10-21)37-19-23-11-8-22-4-1-2-5-27(22)35-23/h1-2,4-15,18H,3,17,19H2,(H,34,36)
• InChIKey: BEGQFOKRKYNLRP-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 67124693) is N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

The canonical SMILES for N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is N#CCCNC(=O)C(=Cc1ccc(OC(F)(F)F)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.

What is the InChIKey of N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is BEGQFOKRKYNLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O3/c30-29(31,32)38-25-12-6-20(7-13-25)18-26(28(36)34-17-3-16-33)21-9-14-24(15-10-21)37-19-23-11-8-22-4-1-2-5-27(22)35-23/h1-2,4-15,18H,3,17,19H2,(H,34,36).

What are the key properties of N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?

N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 517.51 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 67124693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).