[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate

C30H44F3NO4 — CID 129194866

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate
SMILESCc1c(C)c([C@H](OC(C)(C)C)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(C)c2c1CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C30H44F3NO4/c1-16(2)21-11-10-17(3)14-24(21)37-27(35)26(38-29(7,8)9)25-19(5)18(4)23-15-34(28(36)30(31,32)33)13-12-22(23)20(25)6/h16-17,21,24,26H,10-15H2,1-9H3/t17-,21+,24-,26+/m1/s1
InChIKeyVUXIPMBGJYMZHN-AFWRULJDSA-N
MW539.68 g/mol
LogP6.92
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate (PubChem CID 129194866) has the molecular formula C30H44F3NO4 and a molecular weight of 539.68 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate
PubChem CID129194866
Molecular FormulaC30H44F3NO4
Molecular Weight539.68 g/mol
Exact Mass539.32
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate
SMILESCc1c(C)c([C@H](OC(C)(C)C)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(C)c2c1CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C30H44F3NO4/c1-16(2)21-11-10-17(3)14-24(21)37-27(35)26(38-29(7,8)9)25-19(5)18(4)23-15-34(28(36)30(31,32)33)13-12-22(23)20(25)6/h16-17,21,24,26H,10-15H2,1-9H3/t17-,21+,24-,26+/m1/s1
InChIKeyVUXIPMBGJYMZHN-AFWRULJDSA-N
XLogP6.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate (CID 129194866) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate is Cc1c(C)c([C@H](OC(C)(C)C)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(C)c2c1CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate?
The InChIKey is VUXIPMBGJYMZHN-AFWRULJDSA-N. The full InChI is InChI=1S/C30H44F3NO4/c1-16(2)21-11-10-17(3)14-24(21)37-27(35)26(38-29(7,8)9)25-19(5)18(4)23-15-34(28(36)30(31,32)33)13-12-22(23)20(25)6/h16-17,21,24,26H,10-15H2,1-9H3/t17-,21+,24-,26+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate has a molecular weight of 539.68 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[5,7,8-trimethyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetate is sourced from PubChem (CID 129194866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).