N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide

C24H29F6N5O4 — CID 170017420

IUPACN-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)CC/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/C24H29F6N5O4/c1-22(2)6-4-3-5-14-7-12(18(36)32-14)8-15(10-31)33-19(37)16-9-13(23(25,26)27)11-35(16)20(38)17(22)34-21(39)24(28,29)30/h3,5,12-17H,4,6-9,11H2,1-2H3,(H,32,36)(H,33,37)(H,34,39)/b5-3+/t12-,13+,14+,15-,16-,17+/m0/s1
InChIKeyGNCHFHKQCGAJJZ-XEXSZCIZSA-N
MW565.52 g/mol
LogP2.09
Rot. Bonds1

About N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide

N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide (PubChem CID 170017420) has the molecular formula C24H29F6N5O4 and a molecular weight of 565.52 g/mol. Its IUPAC name is N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-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,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide
PubChem CID170017420
Molecular FormulaC24H29F6N5O4
Molecular Weight565.52 g/mol
Exact Mass565.21
IUPAC NameN-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide
SMILESCC1(C)CC/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/C24H29F6N5O4/c1-22(2)6-4-3-5-14-7-12(18(36)32-14)8-15(10-31)33-19(37)16-9-13(23(25,26)27)11-35(16)20(38)17(22)34-21(39)24(28,29)30/h3,5,12-17H,4,6-9,11H2,1-2H3,(H,32,36)(H,33,37)(H,34,39)/b5-3+/t12-,13+,14+,15-,16-,17+/m0/s1
InChIKeyGNCHFHKQCGAJJZ-XEXSZCIZSA-N
XLogP2.09
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.52
LogP ≤ 52.09
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,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-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,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-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,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide (CID 170017420) is N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-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,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-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,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide is CC1(C)CC/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,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide?
The InChIKey is GNCHFHKQCGAJJZ-XEXSZCIZSA-N. The full InChI is InChI=1S/C24H29F6N5O4/c1-22(2)6-4-3-5-14-7-12(18(36)32-14)8-15(10-31)33-19(37)16-9-13(23(25,26)27)11-35(16)20(38)17(22)34-21(39)24(28,29)30/h3,5,12-17H,4,6-9,11H2,1-2H3,(H,32,36)(H,33,37)(H,34,39)/b5-3+/t12-,13+,14+,15-,16-,17+/m0/s1.
What are the key properties of N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide?
N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide has a molecular weight of 565.52 g/mol, XLogP of 2.09, 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,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 170017420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).