N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide

C38H28F3N3O5S2 — CID 43851478

About N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide

N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide (PubChem CID 43851478) has the molecular formula C38H28F3N3O5S2 and a molecular weight of 727.79 g/mol. Its IUPAC name is N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
• PubChem CID: 43851478
• Molecular Formula: C38H28F3N3O5S2
• Molecular Weight: 727.79 g/mol
• Exact Mass: 727.14
• IUPAC Name: N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
• SMILES: O=C(COc1ccccc1[C@H]1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C38H28F3N3O5S2/c39-38(40,41)24-10-4-5-11-25(24)44-35(46)30-22-16-23(31(30)36(44)47)32-29(22)28(33-34(50-32)43-37(48)51-33)21-9-3-6-12-26(21)49-17-27(45)42-20-14-13-18-7-1-2-8-19(18)15-20/h1-15,22-23,28-32H,16-17H2,(H,42,45)(H,43,48)/t22-,23-,28-,29?,30?,31?,32?/m1/s1
• InChIKey: OLJPZUPIWBCFSW-GOKPXBEISA-N
• XLogP: 7.30
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.79
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?

The IUPAC name of N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide (CID 43851478) is N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide.

What is the SMILES notation for N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?

The canonical SMILES for N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide is O=C(COc1ccccc1[C@H]1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21)Nc1ccc2ccccc2c1.

What is the InChIKey of N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?

The InChIKey is OLJPZUPIWBCFSW-GOKPXBEISA-N. The full InChI is InChI=1S/C38H28F3N3O5S2/c39-38(40,41)24-10-4-5-11-25(24)44-35(46)30-22-16-23(31(30)36(44)47)32-29(22)28(33-34(50-32)43-37(48)51-33)21-9-3-6-12-26(21)49-17-27(45)42-20-14-13-18-7-1-2-8-19(18)15-20/h1-15,22-23,28-32H,16-17H2,(H,42,45)(H,43,48)/t22-,23-,28-,29?,30?,31?,32?/m1/s1.

What are the key properties of N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?

N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide has a molecular weight of 727.79 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-2-yl-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide is sourced from PubChem (CID 43851478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).