4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one

C19H31F3N2O2 — CID 89484398

IUPAC4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(OCC[C@@H]2C[C@@H]2C2CCNCC2)CC1
InChIInChI=1S/C19H31F3N2O2/c20-19(21,22)7-1-18(25)24-10-4-16(5-11-24)26-12-6-15-13-17(15)14-2-8-23-9-3-14/h14-17,23H,1-13H2/t15-,17-/m1/s1
InChIKeyJAAVGUJLBRSERT-NVXWUHKLSA-N
MW376.46 g/mol
LogP3.36
Rot. Bonds7

About 4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one (PubChem CID 89484398) has the molecular formula C19H31F3N2O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one
PubChem CID89484398
Molecular FormulaC19H31F3N2O2
Molecular Weight376.46 g/mol
Exact Mass376.23
IUPAC Name4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(OCC[C@@H]2C[C@@H]2C2CCNCC2)CC1
InChIInChI=1S/C19H31F3N2O2/c20-19(21,22)7-1-18(25)24-10-4-16(5-11-24)26-12-6-15-13-17(15)14-2-8-23-9-3-14/h14-17,23H,1-13H2/t15-,17-/m1/s1
InChIKeyJAAVGUJLBRSERT-NVXWUHKLSA-N
XLogP3.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one (CID 89484398) is 4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCC(OCC[C@@H]2C[C@@H]2C2CCNCC2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one?
The InChIKey is JAAVGUJLBRSERT-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H31F3N2O2/c20-19(21,22)7-1-18(25)24-10-4-16(5-11-24)26-12-6-15-13-17(15)14-2-8-23-9-3-14/h14-17,23H,1-13H2/t15-,17-/m1/s1.
What are the key properties of 4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one has a molecular weight of 376.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[2-[(1S,2R)-2-piperidin-4-ylcyclopropyl]ethoxy]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 89484398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).