N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide

C24H32F3N5O4 — CID 170013064

IUPACN-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1CCN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)CC/C=C\[C@@H]3C[C@@H](C[C@@H](C#N)NC(=O)[C@H]12)C(=O)N3
InChIInChI=1S/C24H32F3N5O4/c1-13-7-9-32-17(13)20(34)30-16(12-28)11-14-10-15(29-19(14)33)6-4-5-8-23(2,3)18(21(32)35)31-22(36)24(25,26)27/h4,6,13-18H,5,7-11H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)/b6-4-/t13-,14-,15+,16-,17-,18+/m0/s1
InChIKeyYUUDNQLIHDRNLI-VQBLHYEYSA-N
MW511.55 g/mol
LogP1.55
Rot. Bonds1

About N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide

N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide (PubChem CID 170013064) has the molecular formula C24H32F3N5O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide
PubChem CID170013064
Molecular FormulaC24H32F3N5O4
Molecular Weight511.55 g/mol
Exact Mass511.24
IUPAC NameN-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H]1CCN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)CC/C=C\[C@@H]3C[C@@H](C[C@@H](C#N)NC(=O)[C@H]12)C(=O)N3
InChIInChI=1S/C24H32F3N5O4/c1-13-7-9-32-17(13)20(34)30-16(12-28)11-14-10-15(29-19(14)33)6-4-5-8-23(2,3)18(21(32)35)31-22(36)24(25,26)27/h4,6,13-18H,5,7-11H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)/b6-4-/t13-,14-,15+,16-,17-,18+/m0/s1
InChIKeyYUUDNQLIHDRNLI-VQBLHYEYSA-N
XLogP1.55
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide (CID 170013064) is N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide is C[C@H]1CCN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)CC/C=C\[C@@H]3C[C@@H](C[C@@H](C#N)NC(=O)[C@H]12)C(=O)N3.
What is the InChIKey of N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide?
The InChIKey is YUUDNQLIHDRNLI-VQBLHYEYSA-N. The full InChI is InChI=1S/C24H32F3N5O4/c1-13-7-9-32-17(13)20(34)30-16(12-28)11-14-10-15(29-19(14)33)6-4-5-8-23(2,3)18(21(32)35)31-22(36)24(25,26)27/h4,6,13-18H,5,7-11H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)/b6-4-/t13-,14-,15+,16-,17-,18+/m0/s1.
What are the key properties of N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide?
N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide has a molecular weight of 511.55 g/mol, XLogP of 1.55, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 170013064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).