2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid

C22H18F3NO4 — CID 58051543

IUPAC2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid
SMILESCCOc1cccc(-c2ccc(Cc3ncccc3C(=O)O)c(OC(F)(F)F)c2)c1
InChIInChI=1S/C22H18F3NO4/c1-2-29-17-6-3-5-14(11-17)15-8-9-16(20(13-15)30-22(23,24)25)12-19-18(21(27)28)7-4-10-26-19/h3-11,13H,2,12H2,1H3,(H,27,28)
InChIKeyIQGFOGHDJIPCQX-UHFFFAOYSA-N
MW417.38 g/mol
LogP5.33
Rot. Bonds7

About 2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid

2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid (PubChem CID 58051543) has the molecular formula C22H18F3NO4 and a molecular weight of 417.38 g/mol. Its IUPAC name is 2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid
PubChem CID58051543
Molecular FormulaC22H18F3NO4
Molecular Weight417.38 g/mol
Exact Mass417.12
IUPAC Name2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid
SMILESCCOc1cccc(-c2ccc(Cc3ncccc3C(=O)O)c(OC(F)(F)F)c2)c1
InChIInChI=1S/C22H18F3NO4/c1-2-29-17-6-3-5-14(11-17)15-8-9-16(20(13-15)30-22(23,24)25)12-19-18(21(27)28)7-4-10-26-19/h3-11,13H,2,12H2,1H3,(H,27,28)
InChIKeyIQGFOGHDJIPCQX-UHFFFAOYSA-N
XLogP5.33
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 215891
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CID 16110444
4-{3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoic acid
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CID 16090328
2-(4-{3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}phenyl)acetic acid
CID 16090329
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 44560792
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CID 44560793
2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
CID 44560794
(3-Phenoxybenzoylamino)benzoic acid deriv., 24b
CID 11464013
5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid (CID 58051543) is 2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid is CCOc1cccc(-c2ccc(Cc3ncccc3C(=O)O)c(OC(F)(F)F)c2)c1.
What is the InChIKey of 2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid?
The InChIKey is IQGFOGHDJIPCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4/c1-2-29-17-6-3-5-14(11-17)15-8-9-16(20(13-15)30-22(23,24)25)12-19-18(21(27)28)7-4-10-26-19/h3-11,13H,2,12H2,1H3,(H,27,28).
What are the key properties of 2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid?
2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid has a molecular weight of 417.38 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-ethoxyphenyl)-2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58051543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).