2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine

C25H29F3N4OS — CID 68753935

IUPAC2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine
SMILESFc1ccc2[nH]ccc2c1-c1cc(N2CCOC(CN3CCC(N4CC(F)(F)C4)CC3)C2)cs1
InChIInChI=1S/C25H29F3N4OS/c26-21-1-2-22-20(3-6-29-22)24(21)23-11-18(14-34-23)31-9-10-33-19(13-31)12-30-7-4-17(5-8-30)32-15-25(27,28)16-32/h1-3,6,11,14,17,19,29H,4-5,7-10,12-13,15-16H2
InChIKeyNLWOWBDVVWUKJJ-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.66
Rot. Bonds5

About 2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine

2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine (PubChem CID 68753935) has the molecular formula C25H29F3N4OS and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine.

Molecular Properties

Compound Name2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine
PubChem CID68753935
Molecular FormulaC25H29F3N4OS
Molecular Weight490.60 g/mol
Exact Mass490.20
IUPAC Name2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine
SMILESFc1ccc2[nH]ccc2c1-c1cc(N2CCOC(CN3CCC(N4CC(F)(F)C4)CC3)C2)cs1
InChIInChI=1S/C25H29F3N4OS/c26-21-1-2-22-20(3-6-29-22)24(21)23-11-18(14-34-23)31-9-10-33-19(13-31)12-30-7-4-17(5-8-30)32-15-25(27,28)16-32/h1-3,6,11,14,17,19,29H,4-5,7-10,12-13,15-16H2
InChIKeyNLWOWBDVVWUKJJ-UHFFFAOYSA-N
XLogP4.66
TPSA34.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine?
The IUPAC name of 2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine (CID 68753935) is 2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine.
What is the SMILES notation for 2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine?
The canonical SMILES for 2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine is Fc1ccc2[nH]ccc2c1-c1cc(N2CCOC(CN3CCC(N4CC(F)(F)C4)CC3)C2)cs1.
What is the InChIKey of 2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine?
The InChIKey is NLWOWBDVVWUKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4OS/c26-21-1-2-22-20(3-6-29-22)24(21)23-11-18(14-34-23)31-9-10-33-19(13-31)12-30-7-4-17(5-8-30)32-15-25(27,28)16-32/h1-3,6,11,14,17,19,29H,4-5,7-10,12-13,15-16H2.
What are the key properties of 2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine?
2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine has a molecular weight of 490.60 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-[5-(5-fluoro-1H-indol-4-yl)thiophen-3-yl]morpholine is sourced from PubChem (CID 68753935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).