N-[(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 170017897

IUPACN-[(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]2CC(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-/m1/s1
InChIKeyWVLWNDAMEZOAQT-RUCWQDPQSA-N
MW551.49 g/mol
LogP1.70
Rot. Bonds1

About N-[(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-[(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 170017897) has the molecular formula C23H27F6N5O4 and a molecular weight of 551.49 g/mol. Its IUPAC name is N-[(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-[(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 CID170017897
Molecular FormulaC23H27F6N5O4
Molecular Weight551.49 g/mol
Exact Mass551.20
IUPAC NameN-[(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]2CC(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-/m1/s1
InChIKeyWVLWNDAMEZOAQT-RUCWQDPQSA-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-[(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

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Frequently Asked Questions

What is the IUPAC name of N-[(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-[(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 170017897) is N-[(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-[(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-[(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]2CC(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-[(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-RUCWQDPQSA-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-/m1/s1.
What are the key properties of N-[(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-[(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-[(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 170017897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).