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

C24H32F5N5O5 — CID 170013769

IUPACmethyl 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
SMILESCOC(=O)N[C@@H]1C(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)NC(C#N)C[C@@H]2C[C@H](NC2=O)C(F)(F)CCCC1(C)C
InChIInChI=1S/C24H32F5N5O5/c1-22(2)5-4-6-23(25,26)16-8-12(18(35)32-16)7-14(10-30)31-19(36)15-9-13(24(27,28)29)11-34(15)20(37)17(22)33-21(38)39-3/h12-17H,4-9,11H2,1-3H3,(H,31,36)(H,32,35)(H,33,38)/t12-,13-,14?,15+,16+,17-/m1/s1
InChIKeyPHLSDLGPNLASJZ-BHSVGJBJSA-N
MW565.54 g/mol
LogP2.24
Rot. Bonds1

About 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

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 (PubChem CID 170013769) has the molecular formula C24H32F5N5O5 and a molecular weight of 565.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID170013769
Molecular FormulaC24H32F5N5O5
Molecular Weight565.54 g/mol
Exact Mass565.23
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@@H]1C(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)NC(C#N)C[C@@H]2C[C@H](NC2=O)C(F)(F)CCCC1(C)C
InChIInChI=1S/C24H32F5N5O5/c1-22(2)5-4-6-23(25,26)16-8-12(18(35)32-16)7-14(10-30)31-19(36)15-9-13(24(27,28)29)11-34(15)20(37)17(22)33-21(38)39-3/h12-17H,4-9,11H2,1-3H3,(H,31,36)(H,32,35)(H,33,38)/t12-,13-,14?,15+,16+,17-/m1/s1
InChIKeyPHLSDLGPNLASJZ-BHSVGJBJSA-N
XLogP2.24
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.54
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

Ibuzatrelvir
CID 163362000
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 163362007
(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 168870653
WO2021250648, Example 80
CID 162396444
US11351149, Example 77
CID 165112402
US11351149, Example 95
CID 165112406
(6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 168870655
WO2021250648, Example 77
CID 162396441
(2S,3aR,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 171345940
(2S,3aR,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 172461754
methyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 177377314
methyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 177377315

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@@H]1C(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)NC(C#N)C[C@@H]2C[C@H](NC2=O)C(F)(F)CCCC1(C)C.
What is the InChIKey of 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?
The InChIKey is PHLSDLGPNLASJZ-BHSVGJBJSA-N. The full InChI is InChI=1S/C24H32F5N5O5/c1-22(2)5-4-6-23(25,26)16-8-12(18(35)32-16)7-14(10-30)31-19(36)15-9-13(24(27,28)29)11-34(15)20(37)17(22)33-21(38)39-3/h12-17H,4-9,11H2,1-3H3,(H,31,36)(H,32,35)(H,33,38)/t12-,13-,14?,15+,16+,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 565.54 g/mol, XLogP of 2.24, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170013769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).