[(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate

C25H32F2N4O3 — CID 171540940

IUPAC[(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate
SMILESCC/C=C(\CCC1CC1)O/C(=N\C)NC1CN(c2cc(F)c(C3CCC(=O)NC3=O)c(F)c2)C1
InChIInChI=1S/C25H32F2N4O3/c1-3-4-18(8-7-15-5-6-15)34-25(28-2)29-16-13-31(14-16)17-11-20(26)23(21(27)12-17)19-9-10-22(32)30-24(19)33/h4,11-12,15-16,19H,3,5-10,13-14H2,1-2H3,(H,28,29)(H,30,32,33)/b18-4+
InChIKeyPSRPUEJZTWRDMC-JJPRUIFNSA-N
MW474.55 g/mol
LogP3.75
Rot. Bonds8

About [(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate

[(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate (PubChem CID 171540940) has the molecular formula C25H32F2N4O3 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate.

Molecular Properties

Compound Name[(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate
PubChem CID171540940
Molecular FormulaC25H32F2N4O3
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Name[(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate
SMILESCC/C=C(\CCC1CC1)O/C(=N\C)NC1CN(c2cc(F)c(C3CCC(=O)NC3=O)c(F)c2)C1
InChIInChI=1S/C25H32F2N4O3/c1-3-4-18(8-7-15-5-6-15)34-25(28-2)29-16-13-31(14-16)17-11-20(26)23(21(27)12-17)19-9-10-22(32)30-24(19)33/h4,11-12,15-16,19H,3,5-10,13-14H2,1-2H3,(H,28,29)(H,30,32,33)/b18-4+
InChIKeyPSRPUEJZTWRDMC-JJPRUIFNSA-N
XLogP3.75
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-methylpentyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 171541076
1-(3,5-dimethylphenyl)-3-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]urea
CID 170155759
piperidin-1-ylmethyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 176869474
[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate
CID 170155051
[1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 171541012
[(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 171541378
3-[4-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
CID 172616861
3-[4-(3-aminoazetidin-1-yl)-2-fluoro-6-methylphenyl]piperidine-2,6-dione
CID 171541260
2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]acetaldehyde
CID 166947439
[1-(3-methyl-2-pyridinyl)azetidin-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate
CID 171541146
ethyl 4-[[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 178161184
1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid
CID 170107094

Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate?
The IUPAC name of [(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate (CID 171540940) is [(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate.
What is the SMILES notation for [(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate?
The canonical SMILES for [(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate is CC/C=C(\CCC1CC1)O/C(=N\C)NC1CN(c2cc(F)c(C3CCC(=O)NC3=O)c(F)c2)C1.
What is the InChIKey of [(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate?
The InChIKey is PSRPUEJZTWRDMC-JJPRUIFNSA-N. The full InChI is InChI=1S/C25H32F2N4O3/c1-3-4-18(8-7-15-5-6-15)34-25(28-2)29-16-13-31(14-16)17-11-20(26)23(21(27)12-17)19-9-10-22(32)30-24(19)33/h4,11-12,15-16,19H,3,5-10,13-14H2,1-2H3,(H,28,29)(H,30,32,33)/b18-4+.
What are the key properties of [(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate?
[(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate has a molecular weight of 474.55 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyclopropylhex-3-en-3-yl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-N'-methylcarbamimidate is sourced from PubChem (CID 171540940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).