1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one

C28H35F3N2O2 — CID 91225339

IUPAC1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one
SMILESCC(=O)CNCc1cccc(OC2c3ccccc3CC2C2CCCC(NCCC(F)(F)F)C2)c1
InChIInChI=1S/C28H35F3N2O2/c1-19(34)17-32-18-20-6-4-10-24(14-20)35-27-25-11-3-2-7-22(25)16-26(27)21-8-5-9-23(15-21)33-13-12-28(29,30)31/h2-4,6-7,10-11,14,21,23,26-27,32-33H,5,8-9,12-13,15-18H2,1H3
InChIKeyCGVCDELLIWVHPP-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.76
Rot. Bonds10

About 1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one

1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one (PubChem CID 91225339) has the molecular formula C28H35F3N2O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one.

Molecular Properties

Compound Name1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one
PubChem CID91225339
Molecular FormulaC28H35F3N2O2
Molecular Weight488.59 g/mol
Exact Mass488.27
IUPAC Name1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one
SMILESCC(=O)CNCc1cccc(OC2c3ccccc3CC2C2CCCC(NCCC(F)(F)F)C2)c1
InChIInChI=1S/C28H35F3N2O2/c1-19(34)17-32-18-20-6-4-10-24(14-20)35-27-25-11-3-2-7-22(25)16-26(27)21-8-5-9-23(15-21)33-13-12-28(29,30)31/h2-4,6-7,10-11,14,21,23,26-27,32-33H,5,8-9,12-13,15-18H2,1H3
InChIKeyCGVCDELLIWVHPP-UHFFFAOYSA-N
XLogP5.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one?
The IUPAC name of 1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one (CID 91225339) is 1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one.
What is the SMILES notation for 1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one?
The canonical SMILES for 1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one is CC(=O)CNCc1cccc(OC2c3ccccc3CC2C2CCCC(NCCC(F)(F)F)C2)c1.
What is the InChIKey of 1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one?
The InChIKey is CGVCDELLIWVHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N2O2/c1-19(34)17-32-18-20-6-4-10-24(14-20)35-27-25-11-3-2-7-22(25)16-26(27)21-8-5-9-23(15-21)33-13-12-28(29,30)31/h2-4,6-7,10-11,14,21,23,26-27,32-33H,5,8-9,12-13,15-18H2,1H3.
What are the key properties of 1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one?
1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one has a molecular weight of 488.59 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[2-[3-(3,3,3-trifluoropropylamino)cyclohexyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propan-2-one is sourced from PubChem (CID 91225339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).