N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide

C28H29FN2O4 — CID 163934488

IUPACN-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2ccc(C)cc2F)c(-c2cc(CC(=O)CC(C)C)c(=O)n(C)c2)c1
InChIInChI=1S/C28H29FN2O4/c1-6-27(33)30-21-8-10-25(35-26-9-7-18(4)12-24(26)29)23(15-21)20-13-19(28(34)31(5)16-20)14-22(32)11-17(2)3/h6-10,12-13,15-17H,1,11,14H2,2-5H3,(H,30,33)
InChIKeyNPIQNHGUMCKWEL-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.57
Rot. Bonds9

About N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide

N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide (PubChem CID 163934488) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
PubChem CID163934488
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC NameN-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2ccc(C)cc2F)c(-c2cc(CC(=O)CC(C)C)c(=O)n(C)c2)c1
InChIInChI=1S/C28H29FN2O4/c1-6-27(33)30-21-8-10-25(35-26-9-7-18(4)12-24(26)29)23(15-21)20-13-19(28(34)31(5)16-20)14-22(32)11-17(2)3/h6-10,12-13,15-17H,1,11,14H2,2-5H3,(H,30,33)
InChIKeyNPIQNHGUMCKWEL-UHFFFAOYSA-N
XLogP5.57
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.57
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

N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]phenyl]ethenesulfonamide
CID 163760302
2-cyano-N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2-fluoro-4-methylphenoxy)phenyl]prop-2-enamide
CID 163756529
N-[[2-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-3-(2-fluoro-4-methylphenoxy)phenyl]methyl]prop-2-enamide
CID 163576375
N-[4-(4-fluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 146524990
2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide
CID 146575494
N-[4-(2,4-difluorophenoxy)-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]ethenesulfonamide
CID 157238786
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-3,5-dioxo-4H-pyrido[4,3-b][1,4]oxazin-8-yl)phenyl]prop-2-enamide
CID 146525026
N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]prop-2-enamide
CID 146576135
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide)
CID 163773874
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide
CID 159321152
N-[4-(2,6-dimethylphenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575706
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575937

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide (CID 163934488) is N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Oc2ccc(C)cc2F)c(-c2cc(CC(=O)CC(C)C)c(=O)n(C)c2)c1.
What is the InChIKey of N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide?
The InChIKey is NPIQNHGUMCKWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-6-27(33)30-21-8-10-25(35-26-9-7-18(4)12-24(26)29)23(15-21)20-13-19(28(34)31(5)16-20)14-22(32)11-17(2)3/h6-10,12-13,15-17H,1,11,14H2,2-5H3,(H,30,33).
What are the key properties of N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide?
N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide has a molecular weight of 476.55 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 163934488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).