[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate

C31H39F3N2O3 — CID 171349149

IUPAC[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIInChI=1S/C31H39F3N2O3/c1-4-25(37)36-26(18-8-6-5-7-9-18)22-17-24-21-11-10-19-16-20(39-28(38)31(32,33)34)12-14-29(19,2)23(21)13-15-30(24,3)27(22)35-36/h5-9,19-24,26H,4,10-17H2,1-3H3/t19-,20-,21+,22+,23-,24-,26+,29-,30-/m0/s1
InChIKeyIQVHEUAQHBRGRR-NIIZFIPDSA-N
MW544.66 g/mol
LogP7.08
Rot. Bonds3

About [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate

[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate (PubChem CID 171349149) has the molecular formula C31H39F3N2O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate
PubChem CID171349149
Molecular FormulaC31H39F3N2O3
Molecular Weight544.66 g/mol
Exact Mass544.29
IUPAC Name[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIInChI=1S/C31H39F3N2O3/c1-4-25(37)36-26(18-8-6-5-7-9-18)22-17-24-21-11-10-19-16-20(39-28(38)31(32,33)34)12-14-29(19,2)23(21)13-15-30(24,3)27(22)35-36/h5-9,19-24,26H,4,10-17H2,1-3H3/t19-,20-,21+,22+,23-,24-,26+,29-,30-/m0/s1
InChIKeyIQVHEUAQHBRGRR-NIIZFIPDSA-N
XLogP7.08
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate (CID 171349149) is [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate is CCC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1.
What is the InChIKey of [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate?
The InChIKey is IQVHEUAQHBRGRR-NIIZFIPDSA-N. The full InChI is InChI=1S/C31H39F3N2O3/c1-4-25(37)36-26(18-8-6-5-7-9-18)22-17-24-21-11-10-19-16-20(39-28(38)31(32,33)34)12-14-29(19,2)23(21)13-15-30(24,3)27(22)35-36/h5-9,19-24,26H,4,10-17H2,1-3H3/t19-,20-,21+,22+,23-,24-,26+,29-,30-/m0/s1.
What are the key properties of [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate?
[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate has a molecular weight of 544.66 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5-phenyl-6-propanoyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 171349149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).