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

C27H22F9N3O3 — CID 73301141

IUPAC1-[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
SMILESCC(C(=O)N1CC(Oc2cc(C(F)(F)F)ncn2)CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1
InChIInChI=1S/C27H22F9N3O3/c1-15(16-5-3-2-4-6-16)23(40)39-13-19(42-22-12-21(25(28,29)30)37-14-38-22)9-7-17-11-18(8-10-20(17)39)24(41,26(31,32)33)27(34,35)36/h2-6,8,10-12,14-15,19,41H,7,9,13H2,1H3
InChIKeyVWOQBMZROPCDTF-UHFFFAOYSA-N
MW607.47 g/mol
LogP6.34
Rot. Bonds5

About 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

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 (PubChem CID 73301141) has the molecular formula C27H22F9N3O3 and a molecular weight of 607.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID73301141
Molecular FormulaC27H22F9N3O3
Molecular Weight607.47 g/mol
Exact Mass607.15
IUPAC Name1-[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
SMILESCC(C(=O)N1CC(Oc2cc(C(F)(F)F)ncn2)CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1
InChIInChI=1S/C27H22F9N3O3/c1-15(16-5-3-2-4-6-16)23(40)39-13-19(42-22-12-21(25(28,29)30)37-14-38-22)9-7-17-11-18(8-10-20(17)39)24(41,26(31,32)33)27(34,35)36/h2-6,8,10-12,14-15,19,41H,7,9,13H2,1H3
InChIKeyVWOQBMZROPCDTF-UHFFFAOYSA-N
XLogP6.34
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.47
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)N1CC(Oc2cc(C(F)(F)F)ncn2)CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is VWOQBMZROPCDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F9N3O3/c1-15(16-5-3-2-4-6-16)23(40)39-13-19(42-22-12-21(25(28,29)30)37-14-38-22)9-7-17-11-18(8-10-20(17)39)24(41,26(31,32)33)27(34,35)36/h2-6,8,10-12,14-15,19,41H,7,9,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 607.47 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73301141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).