2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide

C25H24F3N5O2 — CID 16739919

IUPAC2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide
SMILESCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(NC(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C25H24F3N5O2/c1-33-10-3-2-4-11-35-21-7-5-6-18(14-21)22-8-9-29-24(32-22)31-20-13-17(16-33)12-19(15-20)30-23(34)25(26,27)28/h2-3,5-9,12-15H,4,10-11,16H2,1H3,(H,30,34)(H,29,31,32)/b3-2-
InChIKeyMYMHNTVTLZQVKZ-IHWYPQMZSA-N
MW483.49 g/mol
LogP5.16
Rot. Bonds1

About 2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide

2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide (PubChem CID 16739919) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide
PubChem CID16739919
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide
SMILESCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(NC(=O)C(F)(F)F)c2)C1
InChIInChI=1S/C25H24F3N5O2/c1-33-10-3-2-4-11-35-21-7-5-6-18(14-21)22-8-9-29-24(32-22)31-20-13-17(16-33)12-19(15-20)30-23(34)25(26,27)28/h2-3,5-9,12-15H,4,10-11,16H2,1H3,(H,30,34)(H,29,31,32)/b3-2-
InChIKeyMYMHNTVTLZQVKZ-IHWYPQMZSA-N
XLogP5.16
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide (CID 16739919) is 2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide is CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(NC(=O)C(F)(F)F)c2)C1.
What is the InChIKey of 2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide?
The InChIKey is MYMHNTVTLZQVKZ-IHWYPQMZSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-33-10-3-2-4-11-35-21-7-5-6-18(14-21)22-8-9-29-24(32-22)31-20-13-17(16-33)12-19(15-20)30-23(34)25(26,27)28/h2-3,5-9,12-15H,4,10-11,16H2,1H3,(H,30,34)(H,29,31,32)/b3-2-.
What are the key properties of 2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide?
2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide has a molecular weight of 483.49 g/mol, XLogP of 5.16, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]acetamide is sourced from PubChem (CID 16739919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).