4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid

C24H21F3N4O5 — CID 118293326

IUPAC4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid
SMILESCc1cc(CNC(=O)Nc2cc(C(F)(F)F)ccc2CC(N)=O)ccc1Oc1ccnc(C(=O)O)c1
InChIInChI=1S/C24H21F3N4O5/c1-13-8-14(2-5-20(13)36-17-6-7-29-19(11-17)22(33)34)12-30-23(35)31-18-10-16(24(25,26)27)4-3-15(18)9-21(28)32/h2-8,10-11H,9,12H2,1H3,(H2,28,32)(H,33,34)(H2,30,31,35)
InChIKeyLHLAIFXHUFPRTH-UHFFFAOYSA-N
MW502.45 g/mol
LogP4.25
Rot. Bonds8

About 4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid

4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid (PubChem CID 118293326) has the molecular formula C24H21F3N4O5 and a molecular weight of 502.45 g/mol. Its IUPAC name is 4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid
PubChem CID118293326
Molecular FormulaC24H21F3N4O5
Molecular Weight502.45 g/mol
Exact Mass502.15
IUPAC Name4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid
SMILESCc1cc(CNC(=O)Nc2cc(C(F)(F)F)ccc2CC(N)=O)ccc1Oc1ccnc(C(=O)O)c1
InChIInChI=1S/C24H21F3N4O5/c1-13-8-14(2-5-20(13)36-17-6-7-29-19(11-17)22(33)34)12-30-23(35)31-18-10-16(24(25,26)27)4-3-15(18)9-21(28)32/h2-8,10-11H,9,12H2,1H3,(H2,28,32)(H,33,34)(H2,30,31,35)
InChIKeyLHLAIFXHUFPRTH-UHFFFAOYSA-N
XLogP4.25
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid with MolForge

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Related Compounds

4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044840
4-[2-fluoro-4-[[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044507
4-[4-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxamide
CID 142886642
4-[4-[[(2-methoxy-4,5-dimethylphenyl)carbamoylamino]methyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide
CID 118301640
4-[4-[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;methyl 2-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetate
CID 158214169
4-[4-[[(2-methoxy-5-methylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 90044907
4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293320
4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293269
1-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-(trifluoromethyl)phenyl]-3-methylurea
CID 126588608
4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 142886768
4-[4-[[(5-methyl-2-piperidin-4-yloxyphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293335
4-[4-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293271

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid (CID 118293326) is 4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid is Cc1cc(CNC(=O)Nc2cc(C(F)(F)F)ccc2CC(N)=O)ccc1Oc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid?
The InChIKey is LHLAIFXHUFPRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O5/c1-13-8-14(2-5-20(13)36-17-6-7-29-19(11-17)22(33)34)12-30-23(35)31-18-10-16(24(25,26)27)4-3-15(18)9-21(28)32/h2-8,10-11H,9,12H2,1H3,(H2,28,32)(H,33,34)(H2,30,31,35).
What are the key properties of 4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid?
4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid has a molecular weight of 502.45 g/mol, XLogP of 4.25, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 118293326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).