N-[(1S,3S,6S,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide

C25H30F3N5O4 — CID 174088032

IUPACN-[(1S,3S,6S,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide
SMILESC#C[C@H]1CCN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)CC/C=C/[C@@H]3C[C@@H](C[C@@H](C#N)NC(=O)[C@H]12)C(=O)N3
InChIInChI=1S/C25H30F3N5O4/c1-4-14-8-10-33-18(14)21(35)31-17(13-29)12-15-11-16(30-20(15)34)7-5-6-9-24(2,3)19(22(33)36)32-23(37)25(26,27)28/h1,5,7,14-19H,6,8-12H2,2-3H3,(H,30,34)(H,31,35)(H,32,37)/b7-5+/t14-,15-,16+,17-,18-,19+/m0/s1
InChIKeyHQXCFGZCQNYFGU-FTDRLGENSA-N
MW521.54 g/mol
LogP1.16
Rot. Bonds1

About N-[(1S,3S,6S,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide

N-[(1S,3S,6S,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide (PubChem CID 174088032) has the molecular formula C25H30F3N5O4 and a molecular weight of 521.54 g/mol. Its IUPAC name is N-[(1S,3S,6S,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-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,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide
PubChem CID174088032
Molecular FormulaC25H30F3N5O4
Molecular Weight521.54 g/mol
Exact Mass521.22
IUPAC NameN-[(1S,3S,6S,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide
SMILESC#C[C@H]1CCN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)CC/C=C/[C@@H]3C[C@@H](C[C@@H](C#N)NC(=O)[C@H]12)C(=O)N3
InChIInChI=1S/C25H30F3N5O4/c1-4-14-8-10-33-18(14)21(35)31-17(13-29)12-15-11-16(30-20(15)34)7-5-6-9-24(2,3)19(22(33)36)32-23(37)25(26,27)28/h1,5,7,14-19H,6,8-12H2,2-3H3,(H,30,34)(H,31,35)(H,32,37)/b7-5+/t14-,15-,16+,17-,18-,19+/m0/s1
InChIKeyHQXCFGZCQNYFGU-FTDRLGENSA-N
XLogP1.16
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,3S,6S,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-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

(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
(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
(1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167425172
(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
(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167425178
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
methyl 2-[[(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]amino]acetate
CID 170013459
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,6S,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-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,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide (CID 174088032) is N-[(1S,3S,6S,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-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,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-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,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide is C#C[C@H]1CCN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)CC/C=C/[C@@H]3C[C@@H](C[C@@H](C#N)NC(=O)[C@H]12)C(=O)N3.
What is the InChIKey of N-[(1S,3S,6S,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide?
The InChIKey is HQXCFGZCQNYFGU-FTDRLGENSA-N. The full InChI is InChI=1S/C25H30F3N5O4/c1-4-14-8-10-33-18(14)21(35)31-17(13-29)12-15-11-16(30-20(15)34)7-5-6-9-24(2,3)19(22(33)36)32-23(37)25(26,27)28/h1,5,7,14-19H,6,8-12H2,2-3H3,(H,30,34)(H,31,35)(H,32,37)/b7-5+/t14-,15-,16+,17-,18-,19+/m0/s1.
What are the key properties of N-[(1S,3S,6S,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide?
N-[(1S,3S,6S,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide has a molecular weight of 521.54 g/mol, XLogP of 1.16, 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,7R,12S,16E,18S)-3-cyano-7-ethynyl-13,13-dimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 174088032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).