4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid

C23H19F3N4O5 — CID 118293320

IUPAC4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
SMILESCC(=O)Nc1ccc(NC(=O)NCc2ccc(Oc3ccnc(C(=O)O)c3)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H19F3N4O5/c1-13(31)29-19-7-4-15(10-18(19)23(24,25)26)30-22(34)28-12-14-2-5-16(6-3-14)35-17-8-9-27-20(11-17)21(32)33/h2-11H,12H2,1H3,(H,29,31)(H,32,33)(H2,28,30,34)
InChIKeyBWVFAXLETPJIQJ-UHFFFAOYSA-N
MW488.42 g/mol
LogP4.87
Rot. Bonds7

About 4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid

4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid (PubChem CID 118293320) has the molecular formula C23H19F3N4O5 and a molecular weight of 488.42 g/mol. Its IUPAC name is 4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
PubChem CID118293320
Molecular FormulaC23H19F3N4O5
Molecular Weight488.42 g/mol
Exact Mass488.13
IUPAC Name4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
SMILESCC(=O)Nc1ccc(NC(=O)NCc2ccc(Oc3ccnc(C(=O)O)c3)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H19F3N4O5/c1-13(31)29-19-7-4-15(10-18(19)23(24,25)26)30-22(34)28-12-14-2-5-16(6-3-14)35-17-8-9-27-20(11-17)21(32)33/h2-11H,12H2,1H3,(H,29,31)(H,32,33)(H2,28,30,34)
InChIKeyBWVFAXLETPJIQJ-UHFFFAOYSA-N
XLogP4.87
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid with MolForge

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Related Compounds

4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293269
4-[4-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293271
4-[4-[[(2-methoxy-5-methylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 90044907
N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide
CID 142886664
1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 73388283
4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 10311596
1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea
CID 58263513
4-[4-[[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293390
4-[4-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 73388161
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[4-[[(5-methyl-2-piperidin-4-yloxyphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293335

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid (CID 118293320) is 4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid is CC(=O)Nc1ccc(NC(=O)NCc2ccc(Oc3ccnc(C(=O)O)c3)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid?
The InChIKey is BWVFAXLETPJIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O5/c1-13(31)29-19-7-4-15(10-18(19)23(24,25)26)30-22(34)28-12-14-2-5-16(6-3-14)35-17-8-9-27-20(11-17)21(32)33/h2-11H,12H2,1H3,(H,29,31)(H,32,33)(H2,28,30,34).
What are the key properties of 4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid?
4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid has a molecular weight of 488.42 g/mol, XLogP of 4.87, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 118293320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).