4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid

C16H19F3N2O3 — CID 122013012

IUPAC4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC1CC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)12-4-1-3-10(7-12)11-8-13(9-11)21-15(24)20-6-2-5-14(22)23/h1,3-4,7,11,13H,2,5-6,8-9H2,(H,22,23)(H2,20,21,24)
InChIKeyGFSOEMLBGOQHNO-UHFFFAOYSA-N
MW344.33 g/mol
LogP3.12
Rot. Bonds6

About 4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid

4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid (PubChem CID 122013012) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid
PubChem CID122013012
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC1CC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)12-4-1-3-10(7-12)11-8-13(9-11)21-15(24)20-6-2-5-14(22)23/h1,3-4,7,11,13H,2,5-6,8-9H2,(H,22,23)(H2,20,21,24)
InChIKeyGFSOEMLBGOQHNO-UHFFFAOYSA-N
XLogP3.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid
CID 122013011
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid
CID 122013472
4-[[3-(2-fluorophenyl)cyclobutyl]carbamoylamino]butanoic acid
CID 122012972
4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid
CID 122003816
4-[[3-(3-chlorophenyl)cyclobutyl]amino]butanoic acid
CID 60782735
4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid
CID 122089424
4-(cyclohexylcarbamoylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 16621291
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
N-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide
CID 60547814
3-[[3-(2-fluorophenyl)cyclobutyl]carbamoylamino]propanoic acid
CID 122012971
2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine
CID 120671733

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid (CID 122013012) is 4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NC1CC(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid?
The InChIKey is GFSOEMLBGOQHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c17-16(18,19)12-4-1-3-10(7-12)11-8-13(9-11)21-15(24)20-6-2-5-14(22)23/h1,3-4,7,11,13H,2,5-6,8-9H2,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid?
4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid has a molecular weight of 344.33 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122013012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).