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

C27H21F3N4O4S2 — CID 19250332

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

N-[2-(trifluoromethyl)phenyl]-2-[(9S)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide (PubChem CID 19250332) has the molecular formula C27H21F3N4O4S2 and a molecular weight of 586.62 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)phenyl]-2-[(9S)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(trifluoromethyl)phenyl]-2-[(9S)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide
• PubChem CID: 19250332
• Molecular Formula: C27H21F3N4O4S2
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.10
• IUPAC Name: N-[2-(trifluoromethyl)phenyl]-2-[(9S)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide
• SMILES: O=C(CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccnc2)c2sc(=O)[nH]c2SC31)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H21F3N4O4S2/c28-27(29,30)14-5-1-2-6-15(14)32-16(35)10-34-24(36)19-12-8-13(20(19)25(34)37)21-18(12)17(11-4-3-7-31-9-11)22-23(39-21)33-26(38)40-22/h1-7,9,12-13,17-21H,8,10H2,(H,32,35)(H,33,38)
• InChIKey: OFZYWHUTEGFSOO-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 112.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	3.96
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-[2-(trifluoromethyl)phenyl]-2-[(9S)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide?

The IUPAC name of N-[2-(trifluoromethyl)phenyl]-2-[(9S)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide (CID 19250332) is N-[2-(trifluoromethyl)phenyl]-2-[(9S)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide.

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

The canonical SMILES for N-[2-(trifluoromethyl)phenyl]-2-[(9S)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide is O=C(CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccnc2)c2sc(=O)[nH]c2SC31)Nc1ccccc1C(F)(F)F.

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

The InChIKey is OFZYWHUTEGFSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O4S2/c28-27(29,30)14-5-1-2-6-15(14)32-16(35)10-34-24(36)19-12-8-13(20(19)25(34)37)21-18(12)17(11-4-3-7-31-9-11)22-23(39-21)33-26(38)40-22/h1-7,9,12-13,17-21H,8,10H2,(H,32,35)(H,33,38).

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

N-[2-(trifluoromethyl)phenyl]-2-[(9S)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide has a molecular weight of 586.62 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(trifluoromethyl)phenyl]-2-[(9S)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetamide is sourced from PubChem (CID 19250332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).