(1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide

C23H28F3N3O2 — CID 171364174

About (1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide

(1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide (PubChem CID 171364174) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is (1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
• PubChem CID: 171364174
• Molecular Formula: C23H28F3N3O2
• Molecular Weight: 435.49 g/mol
• Exact Mass: 435.21
• IUPAC Name: (1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
• SMILES: O=C(Nc1cccc(OC(F)(F)F)c1)N1CCCC2=CC3C[C@@H](CN4CCCCC34)C21
• InChI: InChI=1S/C23H28F3N3O2/c24-23(25,26)31-19-7-3-6-18(13-19)27-22(30)29-10-4-5-15-11-16-12-17(21(15)29)14-28-9-2-1-8-20(16)28/h3,6-7,11,13,16-17,20-21H,1-2,4-5,8-10,12,14H2,(H,27,30)/t16?,17-,20?,21?/m0/s1
• InChIKey: RGMOWKMCHFVBQH-MXTKIGNMSA-N
• XLogP: 5.01
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.49
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?

The IUPAC name of (1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide (CID 171364174) is (1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide.

What is the SMILES notation for (1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?

The canonical SMILES for (1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide is O=C(Nc1cccc(OC(F)(F)F)c1)N1CCCC2=CC3C[C@@H](CN4CCCCC34)C21.

What is the InChIKey of (1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?

The InChIKey is RGMOWKMCHFVBQH-MXTKIGNMSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c24-23(25,26)31-19-7-3-6-18(13-19)27-22(30)29-10-4-5-15-11-16-12-17(21(15)29)14-28-9-2-1-8-20(16)28/h3,6-7,11,13,16-17,20-21H,1-2,4-5,8-10,12,14H2,(H,27,30)/t16?,17-,20?,21?/m0/s1.

What are the key properties of (1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?

(1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide is sourced from PubChem (CID 171364174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).