2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate

C25H27F3N2O4 — CID 162671233

IUPAC2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C25H27F3N2O4/c1-25(2,3)29-24(33)23(17-7-10-19(27)20(28)15-17)30(4)13-14-34-22(32)12-11-21(31)16-5-8-18(26)9-6-16/h5-12,15,23H,13-14H2,1-4H3,(H,29,33)/b12-11+
InChIKeyYMNSSLGTRPIRCK-VAWYXSNFSA-N
MW476.50 g/mol
LogP3.97
Rot. Bonds9

About 2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate

2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate (PubChem CID 162671233) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
PubChem CID162671233
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C25H27F3N2O4/c1-25(2,3)29-24(33)23(17-7-10-19(27)20(28)15-17)30(4)13-14-34-22(32)12-11-21(31)16-5-8-18(26)9-6-16/h5-12,15,23H,13-14H2,1-4H3,(H,29,33)/b12-11+
InChIKeyYMNSSLGTRPIRCK-VAWYXSNFSA-N
XLogP3.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 139035059
CID 139035059
2-(4-Fluorophenyl)-2-oxoethyl {[(benzoylamino)acetyl]amino}acetate
CID 1618550
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2358073
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2358436
[2-(4-Fluorophenyl)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 4013752
methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate
CID 11834480
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 16533888
3-[2-[(2-Fluorobenzoyl)amino]acetyl]oxypropyl 2-[(2-fluorobenzoyl)amino]acetate
CID 18286992
(2E)-N-Cyclopropyl-4-(4-fluorophenyl)-N-{1-(4-fluorophenyl)-2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}-4-oxo-2-butenamide
CID 155558702
2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 162648738
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 3369615
4-fluorobenzyl N-(4-methylbenzoyl)glycylglycinate
CID 2204513

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The IUPAC name of 2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate (CID 162671233) is 2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for 2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for 2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate is CN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The InChIKey is YMNSSLGTRPIRCK-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c1-25(2,3)29-24(33)23(17-7-10-19(27)20(28)15-17)30(4)13-14-34-22(32)12-11-21(31)16-5-8-18(26)9-6-16/h5-12,15,23H,13-14H2,1-4H3,(H,29,33)/b12-11+.
What are the key properties of 2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate has a molecular weight of 476.50 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(tert-butylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 162671233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).