propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate

C24H31F2N3O5 — CID 58333589

IUPACpropan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
SMILESCOC(=O)/C=C/c1cc(F)c(N2CCC(=NOC3CCN(C(=O)OC(C)C)CC3)CC2)cc1F
InChIInChI=1S/C24H31F2N3O5/c1-16(2)33-24(31)29-12-8-19(9-13-29)34-27-18-6-10-28(11-7-18)22-15-20(25)17(14-21(22)26)4-5-23(30)32-3/h4-5,14-16,19H,6-13H2,1-3H3/b5-4+
InChIKeyQHYXSXMFPKVASB-SNAWJCMRSA-N
MW479.52 g/mol
LogP4.13
Rot. Bonds6

About propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate

propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate (PubChem CID 58333589) has the molecular formula C24H31F2N3O5 and a molecular weight of 479.52 g/mol. Its IUPAC name is propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
PubChem CID58333589
Molecular FormulaC24H31F2N3O5
Molecular Weight479.52 g/mol
Exact Mass479.22
IUPAC Namepropan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
SMILESCOC(=O)/C=C/c1cc(F)c(N2CCC(=NOC3CCN(C(=O)OC(C)C)CC3)CC2)cc1F
InChIInChI=1S/C24H31F2N3O5/c1-16(2)33-24(31)29-12-8-19(9-13-29)34-27-18-6-10-28(11-7-18)22-15-20(25)17(14-21(22)26)4-5-23(30)32-3/h4-5,14-16,19H,6-13H2,1-3H3/b5-4+
InChIKeyQHYXSXMFPKVASB-SNAWJCMRSA-N
XLogP4.13
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 76764749
molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 159205040
propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 87350040
methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate
CID 86655013
[4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone
CID 58333439
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
propan-2-yl 4-[[1-[2,5-difluoro-4-(1,3-oxazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
CID 123736234
1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine
CID 86655029
propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
CID 123592955
propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11351390
propan-2-yl 4-[[7-(2,5-difluoro-4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 68843092
propan-2-yl 4-[1-(2-fluoro-4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57496329

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate (CID 58333589) is propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate is COC(=O)/C=C/c1cc(F)c(N2CCC(=NOC3CCN(C(=O)OC(C)C)CC3)CC2)cc1F.
What is the InChIKey of propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
The InChIKey is QHYXSXMFPKVASB-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H31F2N3O5/c1-16(2)33-24(31)29-12-8-19(9-13-29)34-27-18-6-10-28(11-7-18)22-15-20(25)17(14-21(22)26)4-5-23(30)32-3/h4-5,14-16,19H,6-13H2,1-3H3/b5-4+.
What are the key properties of propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate has a molecular weight of 479.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58333589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).