[1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate

C38H35F6NO5 — CID 87547159

IUPAC[1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate
SMILESCOc1ccc(O[C@H]2CCc3cc(C(OC(=O)[C@@H](C)c4ccccc4)(C(F)(F)F)C(F)(F)F)ccc3N(C(=O)[C@@H](C)c3ccccc3)C2)cc1
InChIInChI=1S/C38H35F6NO5/c1-24(26-10-6-4-7-11-26)34(46)45-23-32(49-31-19-17-30(48-3)18-20-31)16-14-28-22-29(15-21-33(28)45)36(37(39,40)41,38(42,43)44)50-35(47)25(2)27-12-8-5-9-13-27/h4-13,15,17-22,24-25,32H,14,16,23H2,1-3H3/t24-,25-,32-/m0/s1
InChIKeyFOABJYYKFFMDBK-CAHKVJEUSA-N
MW699.69 g/mol
LogP8.89
Rot. Bonds9

About [1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate

[1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate (PubChem CID 87547159) has the molecular formula C38H35F6NO5 and a molecular weight of 699.69 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate
PubChem CID87547159
Molecular FormulaC38H35F6NO5
Molecular Weight699.69 g/mol
Exact Mass699.24
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate
SMILESCOc1ccc(O[C@H]2CCc3cc(C(OC(=O)[C@@H](C)c4ccccc4)(C(F)(F)F)C(F)(F)F)ccc3N(C(=O)[C@@H](C)c3ccccc3)C2)cc1
InChIInChI=1S/C38H35F6NO5/c1-24(26-10-6-4-7-11-26)34(46)45-23-32(49-31-19-17-30(48-3)18-20-31)16-14-28-22-29(15-21-33(28)45)36(37(39,40)41,38(42,43)44)50-35(47)25(2)27-12-8-5-9-13-27/h4-13,15,17-22,24-25,32H,14,16,23H2,1-3H3/t24-,25-,32-/m0/s1
InChIKeyFOABJYYKFFMDBK-CAHKVJEUSA-N
XLogP8.89
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.69
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate with MolForge

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Related Compounds

(2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 16660567
[2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate
CID 87546322
3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid
CID 68718643
1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 73301139
(2S)-1-[(3S)-3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 16660731
(2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 58857202
1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 73301172
1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 73301141
1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 73301173
(2S)-1-[(3R)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 58857163
[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate
CID 91019979
(2S)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 16659899

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate (CID 87547159) is [1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate is COc1ccc(O[C@H]2CCc3cc(C(OC(=O)[C@@H](C)c4ccccc4)(C(F)(F)F)C(F)(F)F)ccc3N(C(=O)[C@@H](C)c3ccccc3)C2)cc1.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate?
The InChIKey is FOABJYYKFFMDBK-CAHKVJEUSA-N. The full InChI is InChI=1S/C38H35F6NO5/c1-24(26-10-6-4-7-11-26)34(46)45-23-32(49-31-19-17-30(48-3)18-20-31)16-14-28-22-29(15-21-33(28)45)36(37(39,40)41,38(42,43)44)50-35(47)25(2)27-12-8-5-9-13-27/h4-13,15,17-22,24-25,32H,14,16,23H2,1-3H3/t24-,25-,32-/m0/s1.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate?
[1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate has a molecular weight of 699.69 g/mol, XLogP of 8.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate is sourced from PubChem (CID 87547159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).