4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one

C25H29F3N2O3 — CID 18678587

IUPAC4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one
SMILESO=C1c2ccccc2-c2c(OCC(O)CNC(CCC(F)(F)F)C3CCNCC3)cccc21
InChIInChI=1S/C25H29F3N2O3/c26-25(27,28)11-8-21(16-9-12-29-13-10-16)30-14-17(31)15-33-22-7-3-6-20-23(22)18-4-1-2-5-19(18)24(20)32/h1-7,16-17,21,29-31H,8-15H2
InChIKeyMTVOUESNQLARKQ-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.94
Rot. Bonds9

About 4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one

4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one (PubChem CID 18678587) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one
PubChem CID18678587
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one
SMILESO=C1c2ccccc2-c2c(OCC(O)CNC(CCC(F)(F)F)C3CCNCC3)cccc21
InChIInChI=1S/C25H29F3N2O3/c26-25(27,28)11-8-21(16-9-12-29-13-10-16)30-14-17(31)15-33-22-7-3-6-20-23(22)18-4-1-2-5-19(18)24(20)32/h1-7,16-17,21,29-31H,8-15H2
InChIKeyMTVOUESNQLARKQ-UHFFFAOYSA-N
XLogP3.94
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one?
The IUPAC name of 4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one (CID 18678587) is 4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one.
What is the SMILES notation for 4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one?
The canonical SMILES for 4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one is O=C1c2ccccc2-c2c(OCC(O)CNC(CCC(F)(F)F)C3CCNCC3)cccc21.
What is the InChIKey of 4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one?
The InChIKey is MTVOUESNQLARKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c26-25(27,28)11-8-21(16-9-12-29-13-10-16)30-14-17(31)15-33-22-7-3-6-20-23(22)18-4-1-2-5-19(18)24(20)32/h1-7,16-17,21,29-31H,8-15H2.
What are the key properties of 4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one?
4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one has a molecular weight of 462.51 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[(4,4,4-trifluoro-1-piperidin-4-ylbutyl)amino]propoxy]fluoren-9-one is sourced from PubChem (CID 18678587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).