3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione

C24H33F2N5O4 — CID 177160644

IUPAC3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESCOCC(=O)N1CCC(CN2CCN(c3c(F)cc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C24H33F2N5O4/c1-35-15-22(33)30-6-4-16(5-7-30)14-29-8-10-31(11-9-29)23-18(25)12-17(13-19(23)26)27-20-2-3-21(32)28-24(20)34/h12-13,16,20,27H,2-11,14-15H2,1H3,(H,28,32,34)
InChIKeyZOYROMBJIPBANJ-UHFFFAOYSA-N
MW493.56 g/mol
LogP1.19
Rot. Bonds7

About 3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione

3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 177160644) has the molecular formula C24H33F2N5O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
PubChem CID177160644
Molecular FormulaC24H33F2N5O4
Molecular Weight493.56 g/mol
Exact Mass493.25
IUPAC Name3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESCOCC(=O)N1CCC(CN2CCN(c3c(F)cc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C24H33F2N5O4/c1-35-15-22(33)30-6-4-16(5-7-30)14-29-8-10-31(11-9-29)23-18(25)12-17(13-19(23)26)27-20-2-3-21(32)28-24(20)34/h12-13,16,20,27H,2-11,14-15H2,1H3,(H,28,32,34)
InChIKeyZOYROMBJIPBANJ-UHFFFAOYSA-N
XLogP1.19
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorobenzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177300622
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 171598924
3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione
CID 177160343
tert-butyl 4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 164720022
3-[4-[4-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 166168049
[4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate
CID 175537818
tert-butyl 4-[[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177300780
1-[4-[[4-(2-methoxyacetyl)piperazin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 129178233
tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
CID 166117069
7-[2-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]-2,6-diazaspiro[3.3]heptan-6-yl]heptanoic acid
CID 177160328
tert-butyl 4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363904
2-[1-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperidin-4-yl]acetic acid
CID 166472355

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione (CID 177160644) is 3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione is COCC(=O)N1CCC(CN2CCN(c3c(F)cc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.
What is the InChIKey of 3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is ZOYROMBJIPBANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N5O4/c1-35-15-22(33)30-6-4-16(5-7-30)14-29-8-10-31(11-9-29)23-18(25)12-17(13-19(23)26)27-20-2-3-21(32)28-24(20)34/h12-13,16,20,27H,2-11,14-15H2,1H3,(H,28,32,34).
What are the key properties of 3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 493.56 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 177160644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).