3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid

C15H17F3N2O4 — CID 139022010

IUPAC3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid
SMILESCC(NC(=O)NC1CC(C(=O)O)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O4/c1-8(9-3-2-4-12(7-9)24-15(16,17)18)19-14(23)20-11-5-10(6-11)13(21)22/h2-4,7-8,10-11H,5-6H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyZUSXMEFWVAVHQC-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.81
Rot. Bonds5

About 3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid

3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid (PubChem CID 139022010) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid
PubChem CID139022010
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid
SMILESCC(NC(=O)NC1CC(C(=O)O)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O4/c1-8(9-3-2-4-12(7-9)24-15(16,17)18)19-14(23)20-11-5-10(6-11)13(21)22/h2-4,7-8,10-11H,5-6H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyZUSXMEFWVAVHQC-UHFFFAOYSA-N
XLogP2.81
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
(3S)-5,5,5-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 139428063
(3R)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;(3S)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 157286212
methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate
CID 69052819
4,4,5,5-tetrafluoro-3-hydroxy-3-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 139414552
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
6-oxo-2-phenyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-1,3-diazinane-4-carboxamide
CID 139268345
3-(1-pyridin-3-ylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66030232
1-cyclopropyl-3-(1-phenylethyl)urea
CID 42924486
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 159988317
2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 162025687

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid (CID 139022010) is 3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid is CC(NC(=O)NC1CC(C(=O)O)C1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is ZUSXMEFWVAVHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c1-8(9-3-2-4-12(7-9)24-15(16,17)18)19-14(23)20-11-5-10(6-11)13(21)22/h2-4,7-8,10-11H,5-6H2,1H3,(H,21,22)(H2,19,20,23).
What are the key properties of 3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid?
3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 346.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 139022010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).