2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

C26H32F2N2O4 — CID 10743135

IUPAC2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCN(C(=O)Nc2ccc(F)cc2F)C2CCCCCC2)cc1)C(=O)O
InChIInChI=1S/C26H32F2N2O4/c1-26(2,24(31)32)34-21-12-9-18(10-13-21)15-16-30(20-7-5-3-4-6-8-20)25(33)29-23-14-11-19(27)17-22(23)28/h9-14,17,20H,3-8,15-16H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyKFQNDBBADLHQCZ-UHFFFAOYSA-N
MW474.55 g/mol
LogP6.01
Rot. Bonds8

About 2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 10743135) has the molecular formula C26H32F2N2O4 and a molecular weight of 474.55 g/mol. Its IUPAC name is 2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID10743135
Molecular FormulaC26H32F2N2O4
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CCN(C(=O)Nc2ccc(F)cc2F)C2CCCCCC2)cc1)C(=O)O
InChIInChI=1S/C26H32F2N2O4/c1-26(2,24(31)32)34-21-12-9-18(10-13-21)15-16-30(20-7-5-3-4-6-8-20)25(33)29-23-14-11-19(27)17-22(23)28/h9-14,17,20H,3-8,15-16H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyKFQNDBBADLHQCZ-UHFFFAOYSA-N
XLogP6.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

GW-2331
CID 657048
2-(4-{2-[3-(2,4-Difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid
CID 9847836
Propanoic acid, 2-(4-(2-((((4-fluorophenyl)amino)carbonyl)heptylamino)ethyl)phenoxy)-2-methyl-
CID 11826628
Ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 44523344
2-(4-{2-[1-(5-Cyclohexyl-pentyl)-3-(4-fluoro-phenyl)-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid
CID 44348875
Ethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate
CID 22924101
2-[4-[2-[(2,4-Difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid
CID 10624977
2-[4-(2-Anilino-2-oxoethyl)phenoxy]-2-methylpropanoic acid
CID 9818264
2-[4-[2-(4-Fluoroanilino)-2-oxoethyl]phenoxy]-2-methylpropanoic acid
CID 9905589
2-[4-[2-(4-Trifluoromethylphenylamino)-2-oxoethyl]phenoxy]-2-methylpropionic acid
CID 9907929
2-Methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid
CID 14545071
2-[4-[(3,5-Difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoic acid
CID 14545076

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 10743135) is 2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CCN(C(=O)Nc2ccc(F)cc2F)C2CCCCCC2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is KFQNDBBADLHQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O4/c1-26(2,24(31)32)34-21-12-9-18(10-13-21)15-16-30(20-7-5-3-4-6-8-20)25(33)29-23-14-11-19(27)17-22(23)28/h9-14,17,20H,3-8,15-16H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 474.55 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[cycloheptyl-[(2,4-difluorophenyl)carbamoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10743135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).