1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone

C25H37F3N4O2 — CID 130216137

IUPAC1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone
SMILESC=C(NCC1CCN(C(=O)CNCCCN2CCOCC2)CC1)c1cc(F)cc(C(C)(F)F)c1
InChIInChI=1S/C25H37F3N4O2/c1-19(21-14-22(25(2,27)28)16-23(26)15-21)30-17-20-4-8-32(9-5-20)24(33)18-29-6-3-7-31-10-12-34-13-11-31/h14-16,20,29-30H,1,3-13,17-18H2,2H3
InChIKeyZKPYBUYXLDHBJS-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.05
Rot. Bonds11

About 1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone

1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone (PubChem CID 130216137) has the molecular formula C25H37F3N4O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone.

Molecular Properties

Compound Name1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone
PubChem CID130216137
Molecular FormulaC25H37F3N4O2
Molecular Weight482.59 g/mol
Exact Mass482.29
IUPAC Name1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone
SMILESC=C(NCC1CCN(C(=O)CNCCCN2CCOCC2)CC1)c1cc(F)cc(C(C)(F)F)c1
InChIInChI=1S/C25H37F3N4O2/c1-19(21-14-22(25(2,27)28)16-23(26)15-21)30-17-20-4-8-32(9-5-20)24(33)18-29-6-3-7-31-10-12-34-13-11-31/h14-16,20,29-30H,1,3-13,17-18H2,2H3
InChIKeyZKPYBUYXLDHBJS-UHFFFAOYSA-N
XLogP3.05
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-one
CID 126502421
2-[3-((S)-2-Morpholin-4-yl-acetylamino)-2-oxo-6-phenyl-2H-pyridin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10481845
2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[5-(4-morpholinyl)pentyl]acetamide
CID 24817844
N-[1-(4-fluorophenyl)ethyl]-2-morpholin-4-ylacetamide
CID 4884814
US20230348424, Example 81
CID 169126841
2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 24790321
N-(2,6-difluoro-3-methylbenzyl)-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide
CID 24817107
N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-(4-morpholinyl)propanamide
CID 24818970
N-methyl-N-[2-(4-morpholinyl)ethyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide
CID 24791620
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-morpholin-4-ylethyl)acetamide
CID 24818906
N1-(4-fluorobenzyl)-N2-((1-(2-methoxyethyl)piperidin-4-yl)methyl)oxalamide
CID 16886674
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 24790449

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone?
The IUPAC name of 1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone (CID 130216137) is 1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone.
What is the SMILES notation for 1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone?
The canonical SMILES for 1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone is C=C(NCC1CCN(C(=O)CNCCCN2CCOCC2)CC1)c1cc(F)cc(C(C)(F)F)c1.
What is the InChIKey of 1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone?
The InChIKey is ZKPYBUYXLDHBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3N4O2/c1-19(21-14-22(25(2,27)28)16-23(26)15-21)30-17-20-4-8-32(9-5-20)24(33)18-29-6-3-7-31-10-12-34-13-11-31/h14-16,20,29-30H,1,3-13,17-18H2,2H3.
What are the key properties of 1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone?
1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone has a molecular weight of 482.59 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone is sourced from PubChem (CID 130216137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).