N-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C26H31F2N5O3 — CID 163634731

IUPACN-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)CCCCNC1CC(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)=CC=N1
InChIInChI=1S/C26H31F2N5O3/c1-33(2)14-4-3-12-29-24-17-21(11-13-30-24)36-23-10-9-20(16-22(23)28)31-26(35)32-25(34)15-18-5-7-19(27)8-6-18/h5-11,13,16,24,29H,3-4,12,14-15,17H2,1-2H3,(H2,31,32,34,35)
InChIKeyHZCQCLUVJLOZEL-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.85
Rot. Bonds11

About N-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 163634731) has the molecular formula C26H31F2N5O3 and a molecular weight of 499.56 g/mol. Its IUPAC name is N-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID163634731
Molecular FormulaC26H31F2N5O3
Molecular Weight499.56 g/mol
Exact Mass499.24
IUPAC NameN-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)CCCCNC1CC(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)=CC=N1
InChIInChI=1S/C26H31F2N5O3/c1-33(2)14-4-3-12-29-24-17-21(11-13-30-24)36-23-10-9-20(16-22(23)28)31-26(35)32-25(34)15-18-5-7-19(27)8-6-18/h5-11,13,16,24,29H,3-4,12,14-15,17H2,1-2H3,(H2,31,32,34,35)
InChIKeyHZCQCLUVJLOZEL-UHFFFAOYSA-N
XLogP3.85
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-1-[(4-fluorophenyl)methyl]-6-(4-phenoxyanilino)-1,3,5-triazinane-2,4-dione
CID 76820951
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CID 76821075
4-[2-Acetylamino-3-(3-fluoro-phenyl)-propionylamino]-piperidine-1-carboxylic acid (4-ethoxy-phenyl)-amide
CID 6487344
4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3226971
N-(4-ethoxyphenyl)-2-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetamide
CID 7184202
N-carbamoyl-2-(4-phenoxyanilino)-2-phenylacetamide
CID 17443875
2-[2-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-8-yl]-N-(4-methoxyphenyl)acetamide
CID 20962280
N-[diethylaminosulfanyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 42630992
(2R)-N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)carbamoylamino]-2-phenylacetamide
CID 145975857
5-{[(4-fluorobenzyl)amino]methylene}-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1379785
2-[2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.4]non-1-en-4-yl]-N-(4-methoxyphenyl)acetamide
CID 23603242
N-[[4-[[5-[(4-aminopiperidin-1-yl)methyl]-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 24752846

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 163634731) is N-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is CN(C)CCCCNC1CC(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)=CC=N1.
What is the InChIKey of N-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is HZCQCLUVJLOZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O3/c1-33(2)14-4-3-12-29-24-17-21(11-13-30-24)36-23-10-9-20(16-22(23)28)31-26(35)32-25(34)15-18-5-7-19(27)8-6-18/h5-11,13,16,24,29H,3-4,12,14-15,17H2,1-2H3,(H2,31,32,34,35).
What are the key properties of N-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 499.56 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-[4-(dimethylamino)butylamino]-2,3-dihydropyridin-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 163634731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).