2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid

C30H25F3N2O5 — CID 91103500

IUPAC2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESCOc1c(C(=O)NCCc2ccccn2)cc(-c2cccc(C(F)(F)F)c2)c(OCC(=O)O)c1-c1ccccc1
InChIInChI=1S/C30H25F3N2O5/c1-39-27-24(29(38)35-15-13-22-12-5-6-14-34-22)17-23(20-10-7-11-21(16-20)30(31,32)33)28(40-18-25(36)37)26(27)19-8-3-2-4-9-19/h2-12,14,16-17H,13,15,18H2,1H3,(H,35,38)(H,36,37)
InChIKeyYSIPYHJAJOIWSX-UHFFFAOYSA-N
MW550.53 g/mol
LogP5.88
Rot. Bonds10

About 2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid

2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (PubChem CID 91103500) has the molecular formula C30H25F3N2O5 and a molecular weight of 550.53 g/mol. Its IUPAC name is 2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
PubChem CID91103500
Molecular FormulaC30H25F3N2O5
Molecular Weight550.53 g/mol
Exact Mass550.17
IUPAC Name2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESCOc1c(C(=O)NCCc2ccccn2)cc(-c2cccc(C(F)(F)F)c2)c(OCC(=O)O)c1-c1ccccc1
InChIInChI=1S/C30H25F3N2O5/c1-39-27-24(29(38)35-15-13-22-12-5-6-14-34-22)17-23(20-10-7-11-21(16-20)30(31,32)33)28(40-18-25(36)37)26(27)19-8-3-2-4-9-19/h2-12,14,16-17H,13,15,18H2,1H3,(H,35,38)(H,36,37)
InChIKeyYSIPYHJAJOIWSX-UHFFFAOYSA-N
XLogP5.88
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 90748853
1-methyl-N-(2-pyridin-2-ylethyl)-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134802627
N-(2-pyridin-2-ylethyl)-3-[3-(trifluoromethyl)phenoxy]benzamide
CID 46652635
N-(2-pyridin-2-ylethyl)-5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 39898328
2-[4-(dodecylcarbamoyl)-2-(2-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237414
2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237599
2-(2,4-dimethoxyphenyl)-N-(2-pyridin-2-ylethyl)quinoline-4-carboxamide
CID 42749556
3-[2-phenyl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 83289167
1-(3-methoxyphenyl)-2-methyl-5-phenyl-N-(2-pyridin-2-ylethyl)pyrrole-3-carboxamide
CID 7212347
1-(4-methoxyphenyl)-3-phenyl-N-(2-pyridin-2-ylethyl)pyrazole-5-carboxamide
CID 42754625
2-(2-pyridin-2-ylethylcarbamoyl)benzoic acid
CID 43396615
4-(2-pyridin-2-ylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 87589099

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (CID 91103500) is 2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is COc1c(C(=O)NCCc2ccccn2)cc(-c2cccc(C(F)(F)F)c2)c(OCC(=O)O)c1-c1ccccc1.
What is the InChIKey of 2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The InChIKey is YSIPYHJAJOIWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O5/c1-39-27-24(29(38)35-15-13-22-12-5-6-14-34-22)17-23(20-10-7-11-21(16-20)30(31,32)33)28(40-18-25(36)37)26(27)19-8-3-2-4-9-19/h2-12,14,16-17H,13,15,18H2,1H3,(H,35,38)(H,36,37).
What are the key properties of 2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid has a molecular weight of 550.53 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-2-phenyl-4-(2-pyridin-2-ylethylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 91103500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).