1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone

C21H27F4N3O2 — CID 89119768

IUPAC1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone
SMILESC=C(NCC1CCN(C(=O)CN2CCOCC2)CC1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H27F4N3O2/c1-15(17-10-18(21(23,24)25)12-19(22)11-17)26-13-16-2-4-28(5-3-16)20(29)14-27-6-8-30-9-7-27/h10-12,16,26H,1-9,13-14H2
InChIKeyGRQKORAVXYHAIW-UHFFFAOYSA-N
MW429.46 g/mol
LogP2.98
Rot. Bonds6

About 1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone

1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 89119768) has the molecular formula C21H27F4N3O2 and a molecular weight of 429.46 g/mol. Its IUPAC name is 1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone
PubChem CID89119768
Molecular FormulaC21H27F4N3O2
Molecular Weight429.46 g/mol
Exact Mass429.20
IUPAC Name1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone
SMILESC=C(NCC1CCN(C(=O)CN2CCOCC2)CC1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H27F4N3O2/c1-15(17-10-18(21(23,24)25)12-19(22)11-17)26-13-16-2-4-28(5-3-16)20(29)14-27-6-8-30-9-7-27/h10-12,16,26H,1-9,13-14H2
InChIKeyGRQKORAVXYHAIW-UHFFFAOYSA-N
XLogP2.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone (CID 89119768) is 1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone is C=C(NCC1CCN(C(=O)CN2CCOCC2)CC1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is GRQKORAVXYHAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F4N3O2/c1-15(17-10-18(21(23,24)25)12-19(22)11-17)26-13-16-2-4-28(5-3-16)20(29)14-27-6-8-30-9-7-27/h10-12,16,26H,1-9,13-14H2.
What are the key properties of 1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone?
1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 429.46 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 89119768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).