ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate

C27H27F3N2O4 — CID 90709175

IUPACethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate
SMILESCCOC(=O)CCC(CCc1ccc(-c2ccccc2)cc1)NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N2O4/c1-2-36-24(33)15-14-22(32-25(34)21-16-23(27(28,29)30)26(35)31-17-21)13-10-18-8-11-20(12-9-18)19-6-4-3-5-7-19/h3-9,11-12,16-17,22H,2,10,13-15H2,1H3,(H,31,35)(H,32,34)
InChIKeyVVVYZZZNUMMAKS-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.14
Rot. Bonds10

About ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate

ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate (PubChem CID 90709175) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate.

Molecular Properties

Compound Nameethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate
PubChem CID90709175
Molecular FormulaC27H27F3N2O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Nameethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate
SMILESCCOC(=O)CCC(CCc1ccc(-c2ccccc2)cc1)NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C27H27F3N2O4/c1-2-36-24(33)15-14-22(32-25(34)21-16-23(27(28,29)30)26(35)31-17-21)13-10-18-8-11-20(12-9-18)19-6-4-3-5-7-19/h3-9,11-12,16-17,22H,2,10,13-15H2,1H3,(H,31,35)(H,32,34)
InChIKeyVVVYZZZNUMMAKS-UHFFFAOYSA-N
XLogP5.14
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate with MolForge

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Related Compounds

ethyl 4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]-6-(4-phenylphenyl)hexanoate
CID 91161521
(2R,4S)-2-methyl-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 59608337
3-[[6-ethoxy-6-oxo-1-(4-phenylphenyl)hexan-3-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 90795319
(2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
CID 107039318
ethyl 2-[[2-(4-phenylphenyl)acetyl]amino]acetate
CID 163761967
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 59607535
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 62879401
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
diethyl (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-ethoxy-5-oxopentanoyl]amino]pentanedioate
CID 163197360
2-[[1-[4-(3-chlorophenyl)phenyl]-6-ethoxy-5-methyl-6-oxohexan-3-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 91297682
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate?
The IUPAC name of ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate (CID 90709175) is ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate.
What is the SMILES notation for ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate?
The canonical SMILES for ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate is CCOC(=O)CCC(CCc1ccc(-c2ccccc2)cc1)NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate?
The InChIKey is VVVYZZZNUMMAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4/c1-2-36-24(33)15-14-22(32-25(34)21-16-23(27(28,29)30)26(35)31-17-21)13-10-18-8-11-20(12-9-18)19-6-4-3-5-7-19/h3-9,11-12,16-17,22H,2,10,13-15H2,1H3,(H,31,35)(H,32,34).
What are the key properties of ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate?
ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate has a molecular weight of 500.52 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-oxo-5-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-6-(4-phenylphenyl)hexanoate is sourced from PubChem (CID 90709175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).