N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide

C28H29ClFN3O2 — CID 154856949

IUPACN-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1
InChIInChI=1S/C28H29ClFN3O2/c1-5-25(34)33(24-11-9-21(10-12-24)28(2,3)4)26(20-16-22(29)18-31-17-20)27(35)32-14-13-19-7-6-8-23(30)15-19/h5-12,15-18,26H,1,13-14H2,2-4H3,(H,32,35)
InChIKeyKCFLXQWWKKQMLY-UHFFFAOYSA-N
MW494.01 g/mol
LogP5.79
Rot. Bonds8

About N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide

N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide (PubChem CID 154856949) has the molecular formula C28H29ClFN3O2 and a molecular weight of 494.01 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide
PubChem CID154856949
Molecular FormulaC28H29ClFN3O2
Molecular Weight494.01 g/mol
Exact Mass493.19
IUPAC NameN-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1
InChIInChI=1S/C28H29ClFN3O2/c1-5-25(34)33(24-11-9-21(10-12-24)28(2,3)4)26(20-16-22(29)18-31-17-20)27(35)32-14-13-19-7-6-8-23(30)15-19/h5-12,15-18,26H,1,13-14H2,2-4H3,(H,32,35)
InChIKeyKCFLXQWWKKQMLY-UHFFFAOYSA-N
XLogP5.79
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.01
LogP ≤ 55.79
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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Related Compounds

(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396343
2,2,2-tribromo-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 162396357
3-chloro-N-[4-[1-[(6-chloro-3-pyridinyl)carbamoyl]cyclobutyl]phenyl]benzamide
CID 138543849
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide
CID 162396331
2-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)prop-2-enamide
CID 162396341
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396332
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 162396334
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopropyl-2-pyridin-3-ylacetamide
CID 162396337
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide
CID 162396338
(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide
CID 162396347
2,2-dibromo-2-chloro-N-[(1R)-2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 162396355
2-[(chloroacetyl)(4-fluorophenyl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 4380267

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide (CID 154856949) is N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide is C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide?
The InChIKey is KCFLXQWWKKQMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O2/c1-5-25(34)33(24-11-9-21(10-12-24)28(2,3)4)26(20-16-22(29)18-31-17-20)27(35)32-14-13-19-7-6-8-23(30)15-19/h5-12,15-18,26H,1,13-14H2,2-4H3,(H,32,35).
What are the key properties of N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide?
N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide has a molecular weight of 494.01 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 154856949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).