methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate

C16H21F3N2O3 — CID 56794608

IUPACmethyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)CNC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H21F3N2O3/c1-24-14(23)9-5-6-10-20-13(22)11-21-15(16(17,18)19)12-7-3-2-4-8-12/h2-4,7-8,15,21H,5-6,9-11H2,1H3,(H,20,22)
InChIKeyLPUAJFKVCSEXCY-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.34
Rot. Bonds9

About methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate

methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate (PubChem CID 56794608) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate
PubChem CID56794608
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Namemethyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)CNC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H21F3N2O3/c1-24-14(23)9-5-6-10-20-13(22)11-21-15(16(17,18)19)12-7-3-2-4-8-12/h2-4,7-8,15,21H,5-6,9-11H2,1H3,(H,20,22)
InChIKeyLPUAJFKVCSEXCY-UHFFFAOYSA-N
XLogP2.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate with MolForge

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Related Compounds

methyl 4-[[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]amino]butanoate
CID 8641186
2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid
CID 54593024
methyl 6-(2-phenylpropanoylamino)hexanoate
CID 104916813
methyl 4-[(2-anilinoacetyl)amino]butanoate
CID 60671224
methyl 4-[[2-(2,2-diphenylacetyl)oxyacetyl]amino]butanoate
CID 9229280
methyl 4-[(4-amino-4-phenylbutanoyl)amino]butanoate
CID 63324390
N-[(4-methylsulfonylphenyl)methyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide
CID 86860985
N-tert-butyl-3-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide
CID 115750835
methyl 6-[(3-amino-2-methyl-3-phenylpropanoyl)amino]hexanoate
CID 119686216
methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate
CID 110949926
4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide
CID 122506545
N-[1-(4-bromophenyl)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide
CID 86861047

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate?
The IUPAC name of methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate (CID 56794608) is methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate is COC(=O)CCCCNC(=O)CNC(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate?
The InChIKey is LPUAJFKVCSEXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-24-14(23)9-5-6-10-20-13(22)11-21-15(16(17,18)19)12-7-3-2-4-8-12/h2-4,7-8,15,21H,5-6,9-11H2,1H3,(H,20,22).
What are the key properties of methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate?
methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate has a molecular weight of 346.35 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate is sourced from PubChem (CID 56794608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).