N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide

C25H33F3N2O2 — CID 70673791

IUPACN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIInChI=1S/C25H33F3N2O2/c26-25(27,28)13-9-24(31)29-20-7-5-18(6-8-20)10-14-30-15-11-19(12-16-30)22-17-32-23-4-2-1-3-21(22)23/h1-4,17-20H,5-16H2,(H,29,31)
InChIKeyUPYKABFZBCHNJS-UHFFFAOYSA-N
MW450.55 g/mol
LogP6.02
Rot. Bonds7

About N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide

N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide (PubChem CID 70673791) has the molecular formula C25H33F3N2O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide
PubChem CID70673791
Molecular FormulaC25H33F3N2O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC NameN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIInChI=1S/C25H33F3N2O2/c26-25(27,28)13-9-24(31)29-20-7-5-18(6-8-20)10-14-30-15-11-19(12-16-30)22-17-32-23-4-2-1-3-21(22)23/h1-4,17-20H,5-16H2,(H,29,31)
InChIKeyUPYKABFZBCHNJS-UHFFFAOYSA-N
XLogP6.02
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide (CID 70673791) is N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide is O=C(CCC(F)(F)F)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide?
The InChIKey is UPYKABFZBCHNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O2/c26-25(27,28)13-9-24(31)29-20-7-5-18(6-8-20)10-14-30-15-11-19(12-16-30)22-17-32-23-4-2-1-3-21(22)23/h1-4,17-20H,5-16H2,(H,29,31).
What are the key properties of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide?
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide has a molecular weight of 450.55 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 70673791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).