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

C35H41F3N2O3 — CID 171344168

IUPAC[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](OC(=O)C(F)(F)F)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2c2ccccc2)cc1
InChIInChI=1S/C35H41F3N2O3/c1-33-17-15-25(43-32(41)35(36,37)38)19-22(33)11-14-26-28(33)16-18-34(2)29(26)20-27-30(21-9-12-24(42-3)13-10-21)40(39-31(27)34)23-7-5-4-6-8-23/h4-10,12-13,22,25-30H,11,14-20H2,1-3H3/t22-,25-,26+,27+,28-,29-,30+,33-,34-/m0/s1
InChIKeyOSCCJFUWSMHQCX-LMDSLAQESA-N
MW594.72 g/mol
LogP8.36
Rot. Bonds4

About [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-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)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate (PubChem CID 171344168) has the molecular formula C35H41F3N2O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-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)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate
PubChem CID171344168
Molecular FormulaC35H41F3N2O3
Molecular Weight594.72 g/mol
Exact Mass594.31
IUPAC Name[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](OC(=O)C(F)(F)F)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2c2ccccc2)cc1
InChIInChI=1S/C35H41F3N2O3/c1-33-17-15-25(43-32(41)35(36,37)38)19-22(33)11-14-26-28(33)16-18-34(2)29(26)20-27-30(21-9-12-24(42-3)13-10-21)40(39-31(27)34)23-7-5-4-6-8-23/h4-10,12-13,22,25-30H,11,14-20H2,1-3H3/t22-,25-,26+,27+,28-,29-,30+,33-,34-/m0/s1
InChIKeyOSCCJFUWSMHQCX-LMDSLAQESA-N
XLogP8.36
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-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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Related Compounds

(1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one
CID 171350444
[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 22213454
(2S,4R,5S,9S,13S,16E,18S)-16-ethylidene-5-(4-methoxyphenyl)-6,9,13-trimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene
CID 11517967
[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(2,2,2-trifluoroacetyl)oxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91692078
[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 54003331
[(3R,5S,8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566323
[(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868030
[(3S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 122380168
(4-methoxyphenyl)-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)methanone
CID 145087875
[10,13-dimethyl-17-oxo-16-(2,2,2-trifluoroethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 5126317
[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555
(1R,2S,4R,5S,9S,12S,13S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-one
CID 171346656

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-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)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate (CID 171344168) is [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-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)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-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)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate is COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](OC(=O)C(F)(F)F)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2c2ccccc2)cc1.
What is the InChIKey of [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate?
The InChIKey is OSCCJFUWSMHQCX-LMDSLAQESA-N. The full InChI is InChI=1S/C35H41F3N2O3/c1-33-17-15-25(43-32(41)35(36,37)38)19-22(33)11-14-26-28(33)16-18-34(2)29(26)20-27-30(21-9-12-24(42-3)13-10-21)40(39-31(27)34)23-7-5-4-6-8-23/h4-10,12-13,22,25-30H,11,14-20H2,1-3H3/t22-,25-,26+,27+,28-,29-,30+,33-,34-/m0/s1.
What are the key properties of [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-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)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-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 594.72 g/mol, XLogP of 8.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-5-(4-methoxyphenyl)-9,13-dimethyl-6-phenyl-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 171344168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).