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

C25H33F6N5O4 — CID 170013464

IUPACN-[(1S,3S,6S,8R,12S,16E,18S)-13,13-dimethyl-3-[(methylideneamino)methyl]-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide
SMILESC=NC[C@@H]1C[C@@H]2C[C@@H](/C=C/CCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N3C[C@H](C(F)(F)F)C[C@H]3C(=O)N1)NC2=O
InChIInChI=1S/C25H33F6N5O4/c1-23(2)7-5-4-6-15-8-13(19(37)33-15)9-16(11-32-3)34-20(38)17-10-14(24(26,27)28)12-36(17)21(39)18(23)35-22(40)25(29,30)31/h4,6,13-18H,3,5,7-12H2,1-2H3,(H,33,37)(H,34,38)(H,35,40)/b6-4+/t13-,14+,15+,16-,17-,18+/m0/s1
InChIKeyYFXZALFNPROTPX-ZOGQREJNSA-N
MW581.56 g/mol
LogP2.27
Rot. Bonds3

About N-[(1S,3S,6S,8R,12S,16E,18S)-13,13-dimethyl-3-[(methylideneamino)methyl]-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)-13,13-dimethyl-3-[(methylideneamino)methyl]-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 170013464) has the molecular formula C25H33F6N5O4 and a molecular weight of 581.56 g/mol. Its IUPAC name is N-[(1S,3S,6S,8R,12S,16E,18S)-13,13-dimethyl-3-[(methylideneamino)methyl]-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)-13,13-dimethyl-3-[(methylideneamino)methyl]-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 CID170013464
Molecular FormulaC25H33F6N5O4
Molecular Weight581.56 g/mol
Exact Mass581.24
IUPAC NameN-[(1S,3S,6S,8R,12S,16E,18S)-13,13-dimethyl-3-[(methylideneamino)methyl]-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide
SMILESC=NC[C@@H]1C[C@@H]2C[C@@H](/C=C/CCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N3C[C@H](C(F)(F)F)C[C@H]3C(=O)N1)NC2=O
InChIInChI=1S/C25H33F6N5O4/c1-23(2)7-5-4-6-15-8-13(19(37)33-15)9-16(11-32-3)34-20(38)17-10-14(24(26,27)28)12-36(17)21(39)18(23)35-22(40)25(29,30)31/h4,6,13-18H,3,5,7-12H2,1-2H3,(H,33,37)(H,34,38)(H,35,40)/b6-4+/t13-,14+,15+,16-,17-,18+/m0/s1
InChIKeyYFXZALFNPROTPX-ZOGQREJNSA-N
XLogP2.27
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(1S,3S,6S,8R,12S,16E,18S)-13,13-dimethyl-3-[(methylideneamino)methyl]-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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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
(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
(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
methyl N-[(1S,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]carbamate
CID 170013422
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
methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate
CID 170013502

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,6S,8R,12S,16E,18S)-13,13-dimethyl-3-[(methylideneamino)methyl]-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)-13,13-dimethyl-3-[(methylideneamino)methyl]-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 170013464) is N-[(1S,3S,6S,8R,12S,16E,18S)-13,13-dimethyl-3-[(methylideneamino)methyl]-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)-13,13-dimethyl-3-[(methylideneamino)methyl]-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)-13,13-dimethyl-3-[(methylideneamino)methyl]-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 C=NC[C@@H]1C[C@@H]2C[C@@H](/C=C/CCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N3C[C@H](C(F)(F)F)C[C@H]3C(=O)N1)NC2=O.
What is the InChIKey of N-[(1S,3S,6S,8R,12S,16E,18S)-13,13-dimethyl-3-[(methylideneamino)methyl]-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 YFXZALFNPROTPX-ZOGQREJNSA-N. The full InChI is InChI=1S/C25H33F6N5O4/c1-23(2)7-5-4-6-15-8-13(19(37)33-15)9-16(11-32-3)34-20(38)17-10-14(24(26,27)28)12-36(17)21(39)18(23)35-22(40)25(29,30)31/h4,6,13-18H,3,5,7-12H2,1-2H3,(H,33,37)(H,34,38)(H,35,40)/b6-4+/t13-,14+,15+,16-,17-,18+/m0/s1.
What are the key properties of N-[(1S,3S,6S,8R,12S,16E,18S)-13,13-dimethyl-3-[(methylideneamino)methyl]-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)-13,13-dimethyl-3-[(methylideneamino)methyl]-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 581.56 g/mol, XLogP of 2.27, 3 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)-13,13-dimethyl-3-[(methylideneamino)methyl]-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 170013464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).