1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone

C60H62F6N2O7 — CID 161340690

IUPAC1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCc1ncccc1CC(=O)c1ccc([C@]2(Cc3ccccc3)CC[C@](O)(C(F)(F)F)C[C@H]2CO)c(CO)c1.Cc1ncccc1CC(=O)c1ccc2c(c1)COC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H32F3NO4.C30H30F3NO3/c1-20-22(8-5-13-34-20)15-27(37)23-9-10-26(24(14-23)18-35)28(16-21-6-3-2-4-7-21)11-12-29(38,30(31,32)33)17-25(28)19-36;1-20-22(8-5-13-34-20)15-27(35)23-9-10-26-24(14-23)18-37-19-25-17-29(36,30(31,32)33)12-11-28(25,26)16-21-6-3-2-4-7-21/h2-10,13-14,25,35-36,38H,11-12,15-19H2,1H3;2-10,13-14,25,36H,11-12,15-19H2,1H3/t2*25-,28-,29+/m00/s1
InChIKeyVMPWJOVRFKHKKJ-QROOFZJGSA-N
MW1037.15 g/mol
LogP10.79
Rot. Bonds13

About 1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone

1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone (PubChem CID 161340690) has the molecular formula C60H62F6N2O7 and a molecular weight of 1037.15 g/mol. Its IUPAC name is 1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone
PubChem CID161340690
Molecular FormulaC60H62F6N2O7
Molecular Weight1037.15 g/mol
Exact Mass1036.45
IUPAC Name1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCc1ncccc1CC(=O)c1ccc([C@]2(Cc3ccccc3)CC[C@](O)(C(F)(F)F)C[C@H]2CO)c(CO)c1.Cc1ncccc1CC(=O)c1ccc2c(c1)COC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C30H32F3NO4.C30H30F3NO3/c1-20-22(8-5-13-34-20)15-27(37)23-9-10-26(24(14-23)18-35)28(16-21-6-3-2-4-7-21)11-12-29(38,30(31,32)33)17-25(28)19-36;1-20-22(8-5-13-34-20)15-27(35)23-9-10-26-24(14-23)18-37-19-25-17-29(36,30(31,32)33)12-11-28(25,26)16-21-6-3-2-4-7-21/h2-10,13-14,25,35-36,38H,11-12,15-19H2,1H3;2-10,13-14,25,36H,11-12,15-19H2,1H3/t2*25-,28-,29+/m00/s1
InChIKeyVMPWJOVRFKHKKJ-QROOFZJGSA-N
XLogP10.79
TPSA150.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.15
LogP ≤ 510.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone?
The IUPAC name of 1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone (CID 161340690) is 1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone is Cc1ncccc1CC(=O)c1ccc([C@]2(Cc3ccccc3)CC[C@](O)(C(F)(F)F)C[C@H]2CO)c(CO)c1.Cc1ncccc1CC(=O)c1ccc2c(c1)COC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of 1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone?
The InChIKey is VMPWJOVRFKHKKJ-QROOFZJGSA-N. The full InChI is InChI=1S/C30H32F3NO4.C30H30F3NO3/c1-20-22(8-5-13-34-20)15-27(37)23-9-10-26(24(14-23)18-35)28(16-21-6-3-2-4-7-21)11-12-29(38,30(31,32)33)17-25(28)19-36;1-20-22(8-5-13-34-20)15-27(35)23-9-10-26-24(14-23)18-37-19-25-17-29(36,30(31,32)33)12-11-28(25,26)16-21-6-3-2-4-7-21/h2-10,13-14,25,35-36,38H,11-12,15-19H2,1H3;2-10,13-14,25,36H,11-12,15-19H2,1H3/t2*25-,28-,29+/m00/s1.
What are the key properties of 1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone?
1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone has a molecular weight of 1037.15 g/mol, XLogP of 10.79, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 161340690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).