N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane

C25H34F3N3O4 — CID 145256321

IUPACN-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane
SMILESCC.COC1CC(C(=O)Nc2ccc(-c3cc(C)c(=O)n(C)c3)cc2NCCOCC(F)(F)F)C1
InChIInChI=1S/C23H28F3N3O4.C2H6/c1-14-8-17(12-29(2)22(14)31)15-4-5-19(28-21(30)16-9-18(10-16)32-3)20(11-15)27-6-7-33-13-23(24,25)26;1-2/h4-5,8,11-12,16,18,27H,6-7,9-10,13H2,1-3H3,(H,28,30);1-2H3
InChIKeyJBIQHKSTNJKTNA-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.74
Rot. Bonds9

About N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane

N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane (PubChem CID 145256321) has the molecular formula C25H34F3N3O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane.

Molecular Properties

Compound NameN-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane
PubChem CID145256321
Molecular FormulaC25H34F3N3O4
Molecular Weight497.56 g/mol
Exact Mass497.25
IUPAC NameN-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane
SMILESCC.COC1CC(C(=O)Nc2ccc(-c3cc(C)c(=O)n(C)c3)cc2NCCOCC(F)(F)F)C1
InChIInChI=1S/C23H28F3N3O4.C2H6/c1-14-8-17(12-29(2)22(14)31)15-4-5-19(28-21(30)16-9-18(10-16)32-3)20(11-15)27-6-7-33-13-23(24,25)26;1-2/h4-5,8,11-12,16,18,27H,6-7,9-10,13H2,1-3H3,(H,28,30);1-2H3
InChIKeyJBIQHKSTNJKTNA-UHFFFAOYSA-N
XLogP4.74
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane
CID 145256342
5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one
CID 126572486
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 63828854
5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one
CID 134247830
5-[4-hydrazinyl-3-(1-methoxypropan-2-ylamino)phenyl]-1,3-dimethylpyridin-2-one
CID 126582851
N-[2-(dimethylamino)ethyl]-4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 134258555
5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 60731028
2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione
CID 61492358
2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 32812975
6-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-3-carboxylic acid
CID 81244294
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 61492510
chlorocyclobutane;5-(4-ethyl-3-methoxyphenyl)-1,3-dimethylpyridin-2-one
CID 145148149

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane?
The IUPAC name of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane (CID 145256321) is N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane.
What is the SMILES notation for N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane?
The canonical SMILES for N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane is CC.COC1CC(C(=O)Nc2ccc(-c3cc(C)c(=O)n(C)c3)cc2NCCOCC(F)(F)F)C1.
What is the InChIKey of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane?
The InChIKey is JBIQHKSTNJKTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O4.C2H6/c1-14-8-17(12-29(2)22(14)31)15-4-5-19(28-21(30)16-9-18(10-16)32-3)20(11-15)27-6-7-33-13-23(24,25)26;1-2/h4-5,8,11-12,16,18,27H,6-7,9-10,13H2,1-3H3,(H,28,30);1-2H3.
What are the key properties of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane?
N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane has a molecular weight of 497.56 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-3-methoxycyclobutane-1-carboxamide;ethane is sourced from PubChem (CID 145256321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).