2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid

C19H15F6NO4 — CID 142035557

IUPAC2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid
SMILESCc1ccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OCC(=O)O)c1
InChIInChI=1S/C19H15F6NO4/c1-10-2-3-14(15(4-10)30-9-16(27)28)17(29)26-8-11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h2-7H,8-9H2,1H3,(H,26,29)(H,27,28)
InChIKeyPUIPKLRMYGBWRP-UHFFFAOYSA-N
MW435.32 g/mol
LogP4.43
Rot. Bonds6

About 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid

2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid (PubChem CID 142035557) has the molecular formula C19H15F6NO4 and a molecular weight of 435.32 g/mol. Its IUPAC name is 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid
PubChem CID142035557
Molecular FormulaC19H15F6NO4
Molecular Weight435.32 g/mol
Exact Mass435.09
IUPAC Name2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid
SMILESCc1ccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OCC(=O)O)c1
InChIInChI=1S/C19H15F6NO4/c1-10-2-3-14(15(4-10)30-9-16(27)28)17(29)26-8-11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h2-7H,8-9H2,1H3,(H,26,29)(H,27,28)
InChIKeyPUIPKLRMYGBWRP-UHFFFAOYSA-N
XLogP4.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxycarbonyl-5-methylphenoxy)acetic acid
CID 99976230
2-[5-chloro-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenoxy]acetic acid
CID 18468183
2-hydroxy-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31694167
2-[2-(ethylcarbamoyl)-5-fluorophenoxy]acetic acid
CID 171396499
N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717935
2-[5-fluoro-2-(methylcarbamoyl)phenoxy]acetic acid
CID 155801592
2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid
CID 22093450
4-methyl-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethoxy]benzamide
CID 46681458
ethyl 2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]acetate
CID 139985258
2-(2-acetyl-5-methylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 60701199
3-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979299
1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one
CID 118459252

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid (CID 142035557) is 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid is Cc1ccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OCC(=O)O)c1.
What is the InChIKey of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid?
The InChIKey is PUIPKLRMYGBWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NO4/c1-10-2-3-14(15(4-10)30-9-16(27)28)17(29)26-8-11-5-12(18(20,21)22)7-13(6-11)19(23,24)25/h2-7H,8-9H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid?
2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid has a molecular weight of 435.32 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid is sourced from PubChem (CID 142035557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).