(9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C35H41F3N6O3 — CID 130437321

About (9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 130437321) has the molecular formula C35H41F3N6O3 and a molecular weight of 650.75 g/mol. Its IUPAC name is (9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 130437321
• Molecular Formula: C35H41F3N6O3
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.32
• IUPAC Name: (9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: CCCCC(=O)NCCCCCC(=O)NCc1ccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cc1
• InChI: InChI=1S/C35H41F3N6O3/c1-2-3-10-31(45)39-19-6-4-5-11-32(46)40-22-24-12-14-27(15-13-24)41-34(47)44-28-18-20-43(23-28)30-17-16-29(42-33(30)44)25-8-7-9-26(21-25)35(36,37)38/h7-9,12-17,21,28H,2-6,10-11,18-20,22-23H2,1H3,(H,39,45)(H,40,46)(H,41,47)/t28-/m0/s1
• InChIKey: STORRIJVMOLRQD-NDEPHWFRSA-N
• XLogP: 6.88
• TPSA: 106.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 130437321) is (9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CCCCC(=O)NCCCCCC(=O)NCc1ccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cc1.

What is the InChIKey of (9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is STORRIJVMOLRQD-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H41F3N6O3/c1-2-3-10-31(45)39-19-6-4-5-11-32(46)40-22-24-12-14-27(15-13-24)41-34(47)44-28-18-20-43(23-28)30-17-16-29(42-33(30)44)25-8-7-9-26(21-25)35(36,37)38/h7-9,12-17,21,28H,2-6,10-11,18-20,22-23H2,1H3,(H,39,45)(H,40,46)(H,41,47)/t28-/m0/s1.

What are the key properties of (9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 650.75 g/mol, XLogP of 6.88, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[4-[[6-(pentanoylamino)hexanoylamino]methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 130437321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).