4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid

C17H21F3N2O3 — CID 122003816

IUPAC4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCC1(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C17H21F3N2O3/c18-17(19,20)13-5-1-4-12(10-13)16(7-3-8-16)11-22-15(25)21-9-2-6-14(23)24/h1,4-5,10H,2-3,6-9,11H2,(H,23,24)(H2,21,22,25)
InChIKeyFHRLGSWBLFQARY-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.29
Rot. Bonds7

About 4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid

4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid (PubChem CID 122003816) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid
PubChem CID122003816
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCC1(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C17H21F3N2O3/c18-17(19,20)13-5-1-4-12(10-13)16(7-3-8-16)11-22-15(25)21-9-2-6-14(23)24/h1,4-5,10H,2-3,6-9,11H2,(H,23,24)(H2,21,22,25)
InChIKeyFHRLGSWBLFQARY-UHFFFAOYSA-N
XLogP3.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.29
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

1-amino-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119805118
2-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetic acid
CID 66748836
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
2-(methylamino)-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]acetamide
CID 119805131
2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976448
1-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]cyclopropane-1,1-dicarboxamide
CID 75373653
1-amino-N-[[1-[3-(trifluoromethyl)phenyl]cyclohexyl]methyl]cyclopropane-1-carboxamide
CID 119805107
N-[2-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]ethyl]propanamide
CID 71998503
2-methyl-3-(methylamino)-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]propanamide
CID 119805139
2-amino-N-[[1-[3-(trifluoromethyl)phenyl]cyclohexyl]methyl]acetamide;hydrochloride
CID 119335841
2-methyl-3-(methylamino)-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]propanamide;hydrochloride
CID 119805138
4-amino-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]pentanamide
CID 120561385

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid (CID 122003816) is 4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCC1(c2cccc(C(F)(F)F)c2)CCC1.
What is the InChIKey of 4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid?
The InChIKey is FHRLGSWBLFQARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c18-17(19,20)13-5-1-4-12(10-13)16(7-3-8-16)11-22-15(25)21-9-2-6-14(23)24/h1,4-5,10H,2-3,6-9,11H2,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid?
4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid has a molecular weight of 358.36 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122003816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).