3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C14H15F5N2O5 — CID 122090370

IUPAC3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)NC(c1ccc(OC(F)F)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H15F5N2O5/c1-13(25,10(22)23)6-20-12(24)21-9(14(17,18)19)7-2-4-8(5-3-7)26-11(15)16/h2-5,9,11,25H,6H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyQFUGMENFKBXSDE-UHFFFAOYSA-N
MW386.27 g/mol
LogP2.03
Rot. Bonds7

About 3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122090370) has the molecular formula C14H15F5N2O5 and a molecular weight of 386.27 g/mol. Its IUPAC name is 3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122090370
Molecular FormulaC14H15F5N2O5
Molecular Weight386.27 g/mol
Exact Mass386.09
IUPAC Name3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)NC(c1ccc(OC(F)F)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H15F5N2O5/c1-13(25,10(22)23)6-20-12(24)21-9(14(17,18)19)7-2-4-8(5-3-7)26-11(15)16/h2-5,9,11,25H,6H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyQFUGMENFKBXSDE-UHFFFAOYSA-N
XLogP2.03
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid with MolForge

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Related Compounds

1-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-ethyl-2-hydroxybutyl)urea
CID 110910143
3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66175941
3-[(4-butan-2-yloxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077710
3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122079232
3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122089193
2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid
CID 104643867
3-[(2-fluoro-4-propan-2-yloxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122078377
tert-butyl-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium
CID 175901598
2-hydroxy-2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 66174047
2-[4-(difluoromethoxy)phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109978
2-hydroxy-2-methyl-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]propanoic acid
CID 66172185
1-[4-(difluoromethoxy)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea
CID 110919120

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122090370) is 3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)NC(c1ccc(OC(F)F)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is QFUGMENFKBXSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F5N2O5/c1-13(25,10(22)23)6-20-12(24)21-9(14(17,18)19)7-2-4-8(5-3-7)26-11(15)16/h2-5,9,11,25H,6H2,1H3,(H,22,23)(H2,20,21,24).
What are the key properties of 3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 386.27 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122090370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).