N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide

C27H22F3N3O7 — CID 170411197

About N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide

N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 170411197) has the molecular formula C27H22F3N3O7 and a molecular weight of 557.48 g/mol. Its IUPAC name is N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 170411197
• Molecular Formula: C27H22F3N3O7
• Molecular Weight: 557.48 g/mol
• Exact Mass: 557.14
• IUPAC Name: N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide
• SMILES: C=C(CCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC)NC(=O)C(F)(F)F
• InChI: InChI=1S/C27H22F3N3O7/c1-3-26(37)17-7-19-22-15(9-33(19)23(34)16(17)10-38-25(26)36)13(5-4-12(2)31-24(35)27(28,29)30)14-6-20-21(40-11-39-20)8-18(14)32-22/h6-8,37H,2-5,9-11H2,1H3,(H,31,35)/t26-/m0/s1
• InChIKey: AAAPIGACEUFZLK-SANMLTNESA-N
• XLogP: 2.93
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide (CID 170411197) is N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide is C=C(CCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC)NC(=O)C(F)(F)F.

What is the InChIKey of N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide?

The InChIKey is AAAPIGACEUFZLK-SANMLTNESA-N. The full InChI is InChI=1S/C27H22F3N3O7/c1-3-26(37)17-7-19-22-15(9-33(19)23(34)16(17)10-38-25(26)36)13(5-4-12(2)31-24(35)27(28,29)30)14-6-20-21(40-11-39-20)8-18(14)32-22/h6-8,37H,2-5,9-11H2,1H3,(H,31,35)/t26-/m0/s1.

What are the key properties of N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide?

N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 557.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]but-1-en-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 170411197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).