2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid

C15H19F3N2O4 — CID 139384617

IUPAC2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid
SMILESCCCC(CC)(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H19F3N2O4/c1-3-9-14(4-2,12(21)22)20-13(23)19-10-5-7-11(8-6-10)24-15(16,17)18/h5-8H,3-4,9H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyOAKUPKDSIJLFAS-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.74
Rot. Bonds7

About 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid

2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid (PubChem CID 139384617) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid
PubChem CID139384617
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Name2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid
SMILESCCCC(CC)(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H19F3N2O4/c1-3-9-14(4-2,12(21)22)20-13(23)19-10-5-7-11(8-6-10)24-15(16,17)18/h5-8H,3-4,9H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyOAKUPKDSIJLFAS-UHFFFAOYSA-N
XLogP3.74
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 139384591
2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 139384639
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
methyl (2S)-2-anilino-3,3,3-trifluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 40842222
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
2-[(4-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid
CID 61182733
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 111976217
1-(2-ethoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301912
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 121137397
(2-anilino-2-oxoethyl)-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366572

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid (CID 139384617) is 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid is CCCC(CC)(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is OAKUPKDSIJLFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-3-9-14(4-2,12(21)22)20-13(23)19-10-5-7-11(8-6-10)24-15(16,17)18/h5-8H,3-4,9H2,1-2H3,(H,21,22)(H2,19,20,23).
What are the key properties of 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid?
2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 348.32 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 139384617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).