methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate

C23H28F5N5O5 — CID 170013504

IUPACmethyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate
SMILESCOC(=O)N[C@@H]1C(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@H](NC2=O)C(F)(F)/C=C/C1(C)C
InChIInChI=1S/C23H28F5N5O5/c1-21(2)4-5-22(24,25)15-7-11(17(34)31-15)6-13(9-29)30-18(35)14-8-12(23(26,27)28)10-33(14)19(36)16(21)32-20(37)38-3/h4-5,11-16H,6-8,10H2,1-3H3,(H,30,35)(H,31,34)(H,32,37)/b5-4+/t11-,12-,13+,14+,15+,16-/m1/s1
InChIKeyQFTUVNNQBNLMKL-SSYLUFQCSA-N
MW549.50 g/mol
LogP1.62
Rot. Bonds1

About methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate

methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate (PubChem CID 170013504) has the molecular formula C23H28F5N5O5 and a molecular weight of 549.50 g/mol. Its IUPAC name is methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate
PubChem CID170013504
Molecular FormulaC23H28F5N5O5
Molecular Weight549.50 g/mol
Exact Mass549.20
IUPAC Namemethyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate
SMILESCOC(=O)N[C@@H]1C(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@H](NC2=O)C(F)(F)/C=C/C1(C)C
InChIInChI=1S/C23H28F5N5O5/c1-21(2)4-5-22(24,25)15-7-11(17(34)31-15)6-13(9-29)30-18(35)14-8-12(23(26,27)28)10-33(14)19(36)16(21)32-20(37)38-3/h4-5,11-16H,6-8,10H2,1-3H3,(H,30,35)(H,31,34)(H,32,37)/b5-4+/t11-,12-,13+,14+,15+,16-/m1/s1
InChIKeyQFTUVNNQBNLMKL-SSYLUFQCSA-N
XLogP1.62
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate 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,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-[(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
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
methyl N-[(3S,6S,8R,12S,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicosan-12-yl]carbamate
CID 170013500
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
methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate
CID 170013505
methyl N-[(1R,6S,8R,12S,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicosan-12-yl]carbamate
CID 170013769
methyl N-[(1R,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 170013844

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate?
The IUPAC name of methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate (CID 170013504) is methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate.
What is the SMILES notation for methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate?
The canonical SMILES for methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate is COC(=O)N[C@@H]1C(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@H](NC2=O)C(F)(F)/C=C/C1(C)C.
What is the InChIKey of methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate?
The InChIKey is QFTUVNNQBNLMKL-SSYLUFQCSA-N. The full InChI is InChI=1S/C23H28F5N5O5/c1-21(2)4-5-22(24,25)15-7-11(17(34)31-15)6-13(9-29)30-18(35)14-8-12(23(26,27)28)10-33(14)19(36)16(21)32-20(37)38-3/h4-5,11-16H,6-8,10H2,1-3H3,(H,30,35)(H,31,34)(H,32,37)/b5-4+/t11-,12-,13+,14+,15+,16-/m1/s1.
What are the key properties of methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate?
methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate has a molecular weight of 549.50 g/mol, XLogP of 1.62, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate is sourced from PubChem (CID 170013504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).