(E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide

C25H26F2N2O3 — CID 155558702

IUPAC(E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)/C=C/C(=O)c1ccc(F)cc1)C1CC1
InChIInChI=1S/C25H26F2N2O3/c1-25(2,3)28-24(32)23(17-6-10-19(27)11-7-17)29(20-12-13-20)22(31)15-14-21(30)16-4-8-18(26)9-5-16/h4-11,14-15,20,23H,12-13H2,1-3H3,(H,28,32)/b15-14+
InChIKeyRSPCURGJZZDUBD-CCEZHUSRSA-N
MW440.49 g/mol
LogP4.35
Rot. Bonds7

About (E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide

(E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide (PubChem CID 155558702) has the molecular formula C25H26F2N2O3 and a molecular weight of 440.49 g/mol. Its IUPAC name is (E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide
PubChem CID155558702
Molecular FormulaC25H26F2N2O3
Molecular Weight440.49 g/mol
Exact Mass440.19
IUPAC Name(E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)/C=C/C(=O)c1ccc(F)cc1)C1CC1
InChIInChI=1S/C25H26F2N2O3/c1-25(2,3)28-24(32)23(17-6-10-19(27)11-7-17)29(20-12-13-20)22(31)15-14-21(30)16-4-8-18(26)9-5-16/h4-11,14-15,20,23H,12-13H2,1-3H3,(H,28,32)/b15-14+
InChIKeyRSPCURGJZZDUBD-CCEZHUSRSA-N
XLogP4.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide?
The IUPAC name of (E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide (CID 155558702) is (E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide is CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)/C=C/C(=O)c1ccc(F)cc1)C1CC1.
What is the InChIKey of (E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide?
The InChIKey is RSPCURGJZZDUBD-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H26F2N2O3/c1-25(2,3)28-24(32)23(17-6-10-19(27)11-7-17)29(20-12-13-20)22(31)15-14-21(30)16-4-8-18(26)9-5-16/h4-11,14-15,20,23H,12-13H2,1-3H3,(H,28,32)/b15-14+.
What are the key properties of (E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide?
(E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide has a molecular weight of 440.49 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-cyclopropyl-4-(4-fluorophenyl)-4-oxobut-2-enamide is sourced from PubChem (CID 155558702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).