ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide

C26H27F3N6O3 — CID 144977582

IUPACethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide
SMILESCC.Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2NC(=O)c2nn[nH]n2)cc1
InChIInChI=1S/C24H21F3N6O3.C2H6/c1-14-3-5-15(6-4-14)18-13-19(28-22(34)20(18)29-23(35)21-30-32-33-31-21)16-7-9-17(10-8-16)36-12-2-11-24(25,26)27;1-2/h3-10,13H,2,11-12H2,1H3,(H,28,34)(H,29,35)(H,30,31,32,33);1-2H3
InChIKeyBDKUQOMQJNUTBM-UHFFFAOYSA-N
MW528.54 g/mol
LogP5.53
Rot. Bonds8

About ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide

ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide (PubChem CID 144977582) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide.

Molecular Properties

Compound Nameethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide
PubChem CID144977582
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Nameethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide
SMILESCC.Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2NC(=O)c2nn[nH]n2)cc1
InChIInChI=1S/C24H21F3N6O3.C2H6/c1-14-3-5-15(6-4-14)18-13-19(28-22(34)20(18)29-23(35)21-30-32-33-31-21)16-7-9-17(10-8-16)36-12-2-11-24(25,26)27;1-2/h3-10,13H,2,11-12H2,1H3,(H,28,34)(H,29,35)(H,30,31,32,33);1-2H3
InChIKeyBDKUQOMQJNUTBM-UHFFFAOYSA-N
XLogP5.53
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 55.53
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

N-(4-methoxyphenyl)-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboxamide
CID 129050899
N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279850
N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane
CID 144977572
N'-amino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144977540
N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 144977537
4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one
CID 137179219
6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one
CID 137179208
6-(4-butoxy-2-chlorophenyl)-N,4-bis(4-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 129064687
N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279872
N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279814
6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 137179204
N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122362733

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide?
The IUPAC name of ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide (CID 144977582) is ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide.
What is the SMILES notation for ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide?
The canonical SMILES for ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide is CC.Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2NC(=O)c2nn[nH]n2)cc1.
What is the InChIKey of ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide?
The InChIKey is BDKUQOMQJNUTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3.C2H6/c1-14-3-5-15(6-4-14)18-13-19(28-22(34)20(18)29-23(35)21-30-32-33-31-21)16-7-9-17(10-8-16)36-12-2-11-24(25,26)27;1-2/h3-10,13H,2,11-12H2,1H3,(H,28,34)(H,29,35)(H,30,31,32,33);1-2H3.
What are the key properties of ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide?
ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide is sourced from PubChem (CID 144977582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).