2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide

C21H26F6N4O4 — CID 174088823

IUPAC2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide
SMILESC[C@@H]1CNC(=O)[C@@H]2C[C@@H](C(F)(F)F)CN2C(=O)[C@@H](NC(=O)C(F)(F)F)CCC=C[C@@H]2C[C@@H]1C(=O)N2
InChIInChI=1S/C21H26F6N4O4/c1-10-8-28-17(33)15-6-11(20(22,23)24)9-31(15)18(34)14(30-19(35)21(25,26)27)5-3-2-4-12-7-13(10)16(32)29-12/h2,4,10-15H,3,5-9H2,1H3,(H,28,33)(H,29,32)(H,30,35)/t10-,11-,12-,13+,14+,15+/m1/s1
InChIKeyUDYZWRWJZHVDLS-JNWWKETESA-N
MW512.45 g/mol
LogP1.42
Rot. Bonds1

About 2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide

2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide (PubChem CID 174088823) has the molecular formula C21H26F6N4O4 and a molecular weight of 512.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide
PubChem CID174088823
Molecular FormulaC21H26F6N4O4
Molecular Weight512.45 g/mol
Exact Mass512.19
IUPAC Name2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide
SMILESC[C@@H]1CNC(=O)[C@@H]2C[C@@H](C(F)(F)F)CN2C(=O)[C@@H](NC(=O)C(F)(F)F)CCC=C[C@@H]2C[C@@H]1C(=O)N2
InChIInChI=1S/C21H26F6N4O4/c1-10-8-28-17(33)15-6-11(20(22,23)24)9-31(15)18(34)14(30-19(35)21(25,26)27)5-3-2-4-12-7-13(10)16(32)29-12/h2,4,10-15H,3,5-9H2,1H3,(H,28,33)(H,29,32)(H,30,35)/t10-,11-,12-,13+,14+,15+/m1/s1
InChIKeyUDYZWRWJZHVDLS-JNWWKETESA-N
XLogP1.42
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide with MolForge

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Related Compounds

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166625067
(2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide
CID 73354462
(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide
CID 73354463
(1R,2S,5S)-N-[(E,2S)-5-amino-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178298305
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide
CID 143012140
(1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167424857
(1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide
CID 167424979
(1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167425055
(1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167425104
(1S,3aS,4S,7R,7aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide
CID 167425126
(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167425174
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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide (CID 174088823) is 2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide is C[C@@H]1CNC(=O)[C@@H]2C[C@@H](C(F)(F)F)CN2C(=O)[C@@H](NC(=O)C(F)(F)F)CCC=C[C@@H]2C[C@@H]1C(=O)N2.
What is the InChIKey of 2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide?
The InChIKey is UDYZWRWJZHVDLS-JNWWKETESA-N. The full InChI is InChI=1S/C21H26F6N4O4/c1-10-8-28-17(33)15-6-11(20(22,23)24)9-31(15)18(34)14(30-19(35)21(25,26)27)5-3-2-4-12-7-13(10)16(32)29-12/h2,4,10-15H,3,5-9H2,1H3,(H,28,33)(H,29,32)(H,30,35)/t10-,11-,12-,13+,14+,15+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide?
2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide has a molecular weight of 512.45 g/mol, XLogP of 1.42, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1S,2S,6S,8R,12S,17S)-2-methyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]acetamide is sourced from PubChem (CID 174088823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).