4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid

C22H17F3N2O3 — CID 165411630

IUPAC4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid
SMILESCN(Cc1c(C=O)cccc1C(F)(F)F)c1cccc(-c2ccncc2C(=O)O)c1
InChIInChI=1S/C22H17F3N2O3/c1-27(12-19-15(13-28)5-3-7-20(19)22(23,24)25)16-6-2-4-14(10-16)17-8-9-26-11-18(17)21(29)30/h2-11,13H,12H2,1H3,(H,29,30)
InChIKeyHKDFQKWZFASZQZ-UHFFFAOYSA-N
MW414.38 g/mol
LogP4.91
Rot. Bonds6

About 4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid

4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid (PubChem CID 165411630) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid
PubChem CID165411630
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid
SMILESCN(Cc1c(C=O)cccc1C(F)(F)F)c1cccc(-c2ccncc2C(=O)O)c1
InChIInChI=1S/C22H17F3N2O3/c1-27(12-19-15(13-28)5-3-7-20(19)22(23,24)25)16-6-2-4-14(10-16)17-8-9-26-11-18(17)21(29)30/h2-11,13H,12H2,1H3,(H,29,30)
InChIKeyHKDFQKWZFASZQZ-UHFFFAOYSA-N
XLogP4.91
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)cyclopropyl)-3-pyridinecarboxylic acid
CID 3922
6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-nicotinic acid
CID 10360455
5-(3-Formylphenyl)nicotinic acid
CID 12028313
4-Phenylnicotinic acid
CID 2762933
(E)-6-(2-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)propen-1-yl)nicotinic acid
CID 6366734
5-Methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-3-yl]amino]benzoic acid
CID 25188117
US10752596, Example 26
CID 138532477
2-[(2,6-Diethyl-4-pyridin-4-yl-phenyl)amino]-6-(1,4-oxazepan-4-ylmethyl)benzoic acid
CID 170459214
3-{3-[(3,5-Bis-trifluoromethyl-benzoyl)-methyl-amino]-pyridin-4-yl}-4-methyl-benzoic acid
CID 86670720
8-(Trifluoromethyl)isoquinoline-4-carboxylic acid
CID 137951529
3-(3-Acetamidophenyl)-5-pyridin-4-ylbenzoic acid
CID 145955389
6-(3,5-Ditert-butylphenyl)pyridine-3-carboxylic acid
CID 155554721

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid (CID 165411630) is 4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid is CN(Cc1c(C=O)cccc1C(F)(F)F)c1cccc(-c2ccncc2C(=O)O)c1.
What is the InChIKey of 4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid?
The InChIKey is HKDFQKWZFASZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c1-27(12-19-15(13-28)5-3-7-20(19)22(23,24)25)16-6-2-4-14(10-16)17-8-9-26-11-18(17)21(29)30/h2-11,13H,12H2,1H3,(H,29,30).
What are the key properties of 4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid?
4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid has a molecular weight of 414.38 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-formyl-6-(trifluoromethyl)phenyl]methyl-methylamino]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 165411630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).