2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid

C19H19F3N2O4 — CID 122055345

IUPAC2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid
SMILESCc1cc(CN(C)C(=O)c2cc(C(=O)O)ccn2)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C19H19F3N2O4/c1-11-6-13(7-12(2)16(11)28-10-19(20,21)22)9-24(3)17(25)15-8-14(18(26)27)4-5-23-15/h4-8H,9-10H2,1-3H3,(H,26,27)
InChIKeyFJOUSSYHYTYXKV-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.61
Rot. Bonds6

About 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid

2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid (PubChem CID 122055345) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid
PubChem CID122055345
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid
SMILESCc1cc(CN(C)C(=O)c2cc(C(=O)O)ccn2)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C19H19F3N2O4/c1-11-6-13(7-12(2)16(11)28-10-19(20,21)22)9-24(3)17(25)15-8-14(18(26)27)4-5-23-15/h4-8H,9-10H2,1-3H3,(H,26,27)
InChIKeyFJOUSSYHYTYXKV-UHFFFAOYSA-N
XLogP3.61
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylbenzamide
CID 119740716
2-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 119740731
N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119740719
2-acetamido-N-methyl-N-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 67509894
N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2-methoxyethylamino)-N-methylacetamide
CID 119740740
(3R)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide
CID 124588743
2-[2-cyclopropylethyl(methyl)carbamoyl]pyridine-4-carboxylic acid
CID 122056277
2-[methyl(2-methylbutyl)carbamoyl]pyridine-4-carboxylic acid
CID 122055655
2-[methyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]pyridine-4-carboxylic acid
CID 122056020
2-[methyl(4-phenylbutyl)carbamoyl]pyridine-4-carboxylic acid
CID 122055292
4-[(4-chlorophenyl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730122
(2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide
CID 120789020

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid (CID 122055345) is 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid is Cc1cc(CN(C)C(=O)c2cc(C(=O)O)ccn2)cc(C)c1OCC(F)(F)F.
What is the InChIKey of 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid?
The InChIKey is FJOUSSYHYTYXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c1-11-6-13(7-12(2)16(11)28-10-19(20,21)22)9-24(3)17(25)15-8-14(18(26)27)4-5-23-15/h4-8H,9-10H2,1-3H3,(H,26,27).
What are the key properties of 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid?
2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid has a molecular weight of 396.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylcarbamoyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122055345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).