N-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide

C23H27F6N5O4 — CID 170013462

IUPACN-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)C/C=C/[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](C(F)(F)F)CN3C(=O)[C@H]1NC(=O)C(F)(F)F)C(=O)N2
InChIInChI=1S/C23H27F6N5O4/c1-21(2)5-3-4-13-6-11(17(35)31-13)7-14(9-30)32-18(36)15-8-12(22(24,25)26)10-34(15)19(37)16(21)33-20(38)23(27,28)29/h3-4,11-16H,5-8,10H2,1-2H3,(H,31,35)(H,32,36)(H,33,38)/b4-3+/t11-,12+,13+,14-,15-,16+/m0/s1
InChIKeyWVLWNDAMEZOAQT-QYRWRZOJSA-N
MW551.49 g/mol
LogP1.70
Rot. Bonds1

About N-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide

N-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide (PubChem CID 170013462) has the molecular formula C23H27F6N5O4 and a molecular weight of 551.49 g/mol. Its IUPAC name is N-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide
PubChem CID170013462
Molecular FormulaC23H27F6N5O4
Molecular Weight551.49 g/mol
Exact Mass551.20
IUPAC NameN-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)C/C=C/[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](C(F)(F)F)CN3C(=O)[C@H]1NC(=O)C(F)(F)F)C(=O)N2
InChIInChI=1S/C23H27F6N5O4/c1-21(2)5-3-4-13-6-11(17(35)31-13)7-14(9-30)32-18(36)15-8-12(22(24,25)26)10-34(15)19(37)16(21)33-20(38)23(27,28)29/h3-4,11-16H,5-8,10H2,1-2H3,(H,31,35)(H,32,36)(H,33,38)/b4-3+/t11-,12+,13+,14-,15-,16+/m0/s1
InChIKeyWVLWNDAMEZOAQT-QYRWRZOJSA-N
XLogP1.70
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.49
LogP ≤ 51.70
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,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide
CID 171344492
Synthesis of N-((3S, 15S, 18aS, 19aR, 19bS, Z)-3-cyano-19,19-dimethyl-1,6,16-trioxo-1,3,4,5,6,7,8,9,10,13,14,15,16,18,18a,19,19a,19b-octadec ahydro-2H-cyclopropane[3,4]pyrrole[1,2-a][1,4,9]triazacyclooctadecene-15-yl)-2,2,2-trifluoroaceta mide
CID 172181032
N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide
CID 172675529
4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-prop-2-enylcyclohex-3-ene-1-carboxamide
CID 89165749
(1R,2R,3S,6S,7S,10S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466336
(1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466394
(1R,2R,3S,6S,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424846
(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,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167424960
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424973
(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-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167425104

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide (CID 170013462) is N-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide is CC1(C)C/C=C/[C@@H]2C[C@@H](C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](C(F)(F)F)CN3C(=O)[C@H]1NC(=O)C(F)(F)F)C(=O)N2.
What is the InChIKey of N-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide?
The InChIKey is WVLWNDAMEZOAQT-QYRWRZOJSA-N. The full InChI is InChI=1S/C23H27F6N5O4/c1-21(2)5-3-4-13-6-11(17(35)31-13)7-14(9-30)32-18(36)15-8-12(22(24,25)26)10-34(15)19(37)16(21)33-20(38)23(27,28)29/h3-4,11-16H,5-8,10H2,1-2H3,(H,31,35)(H,32,36)(H,33,38)/b4-3+/t11-,12+,13+,14-,15-,16+/m0/s1.
What are the key properties of N-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide?
N-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide has a molecular weight of 551.49 g/mol, XLogP of 1.70, 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,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 170013462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).