2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid

C23H17F5N2O4 — CID 138583961

IUPAC2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNC(=O)Nc2cc(F)c(-c3ccccc3OC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C23H17F5N2O4/c24-17-10-15(30-22(33)29-12-14-7-5-13(6-8-14)9-20(31)32)11-18(25)21(17)16-3-1-2-4-19(16)34-23(26,27)28/h1-8,10-11H,9,12H2,(H,31,32)(H2,29,30,33)
InChIKeyIPJMMWMCKRNCGY-UHFFFAOYSA-N
MW480.39 g/mol
LogP5.48
Rot. Bonds7

About 2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid

2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid (PubChem CID 138583961) has the molecular formula C23H17F5N2O4 and a molecular weight of 480.39 g/mol. Its IUPAC name is 2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
PubChem CID138583961
Molecular FormulaC23H17F5N2O4
Molecular Weight480.39 g/mol
Exact Mass480.11
IUPAC Name2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNC(=O)Nc2cc(F)c(-c3ccccc3OC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C23H17F5N2O4/c24-17-10-15(30-22(33)29-12-14-7-5-13(6-8-14)9-20(31)32)11-18(25)21(17)16-3-1-2-4-19(16)34-23(26,27)28/h1-8,10-11H,9,12H2,(H,31,32)(H2,29,30,33)
InChIKeyIPJMMWMCKRNCGY-UHFFFAOYSA-N
XLogP5.48
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid with MolForge

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Related Compounds

Gra EX-25
CID 16100296
3-{4-[1-(4-Propylcyclohexyl)-3-(4-trifluoromethoxyphenyl)ureidomethyl]benzoylamino}propionic acid
CID 16100311
3-(4-((1-(4,4-Dipropylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid
CID 16100313
3-(4-((1-(4-Cyclohexylphenyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid
CID 16100316
3-(4-((1-(4-Isopropylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid
CID 16100332
3-{4-[1-(4-Tert-butylphenyl)-3-(4-trifluoromethoxyphenyl)ureidomethyl]benzoylamino}propionic acid
CID 16100334
3-(3-(Biphenyl-4-yl)-1-(4-(trifluoromethoxy)phenylcarbamoyl)piperidin-3-yl)propanoic acid
CID 42646202
(2S)-2-[(4-methoxyphenoxy)carbonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266911
US10851050, Example I-37
CID 138583912
US10851050, Example I-36
CID 138583920
US10851050, Example I-38
CID 138583921
US10647665, Example 1-24
CID 138583935

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid (CID 138583961) is 2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNC(=O)Nc2cc(F)c(-c3ccccc3OC(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The InChIKey is IPJMMWMCKRNCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N2O4/c24-17-10-15(30-22(33)29-12-14-7-5-13(6-8-14)9-20(31)32)11-18(25)21(17)16-3-1-2-4-19(16)34-23(26,27)28/h1-8,10-11H,9,12H2,(H,31,32)(H2,29,30,33).
What are the key properties of 2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid?
2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid has a molecular weight of 480.39 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 138583961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).