N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide

C27H24ClF3N2O3S2 — CID 124762681

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide (PubChem CID 124762681) has the molecular formula C27H24ClF3N2O3S2 and a molecular weight of 581.08 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
• PubChem CID: 124762681
• Molecular Formula: C27H24ClF3N2O3S2
• Molecular Weight: 581.08 g/mol
• Exact Mass: 580.09
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
• SMILES: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c3S[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1
• InChI: InChI=1S/C27H24ClF3N2O3S2/c1-36-17-7-4-13(5-8-17)21-22-14-2-3-15(10-14)23(22)37-25-24(21)38-26(35)33(25)12-20(34)32-19-11-16(27(29,30)31)6-9-18(19)28/h4-9,11,14-15,21-23H,2-3,10,12H2,1H3,(H,32,34)/t14-,15-,21-,22+,23-/m0/s1
• InChIKey: LPHXJEBXMMQAOU-SAZFAZNMSA-N
• XLogP: 6.88
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.08
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide (CID 124762681) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide.

What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c3S[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1.

What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

The InChIKey is LPHXJEBXMMQAOU-SAZFAZNMSA-N. The full InChI is InChI=1S/C27H24ClF3N2O3S2/c1-36-17-7-4-13(5-8-17)21-22-14-2-3-15(10-14)23(22)37-25-24(21)38-26(35)33(25)12-20(34)32-19-11-16(27(29,30)31)6-9-18(19)28/h4-9,11,14-15,21-23H,2-3,10,12H2,1H3,(H,32,34)/t14-,15-,21-,22+,23-/m0/s1.

What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide?

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide has a molecular weight of 581.08 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,9R,10R,11S)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide is sourced from PubChem (CID 124762681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).