methyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate

C25H22FNO2 — CID 76764467

IUPACmethyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate
SMILESCOC(=O)CNC(C#Cc1ccccc1)C(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22FNO2/c1-29-24(28)19-27-23(18-17-20-11-5-2-6-12-20)25(26,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,23,27H,19H2,1H3
InChIKeyYCBMGZUGKDFLMU-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.08
Rot. Bonds6

About methyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate

methyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate (PubChem CID 76764467) has the molecular formula C25H22FNO2 and a molecular weight of 387.45 g/mol. Its IUPAC name is methyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate
PubChem CID76764467
Molecular FormulaC25H22FNO2
Molecular Weight387.45 g/mol
Exact Mass387.16
IUPAC Namemethyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate
SMILESCOC(=O)CNC(C#Cc1ccccc1)C(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22FNO2/c1-29-24(28)19-27-23(18-17-20-11-5-2-6-12-20)25(26,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,23,27H,19H2,1H3
InChIKeyYCBMGZUGKDFLMU-UHFFFAOYSA-N
XLogP4.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[1-fluoro-4-(3-methoxyphenyl)-1,1-diphenylbut-3-yn-2-yl]amino]acetate
CID 24853850
N-benzyl-1-fluoro-1,1,4-triphenylbut-3-yn-2-amine
CID 101451121
1-fluoro-N-methyl-1,1,4-triphenylbut-3-yn-2-amine
CID 101451125
methyl 2-(3-phenylprop-2-ynoylamino)acetate
CID 17144567
methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate
CID 15659536
methyl 2-(tritylamino)acetate
CID 637611
methyl 6-hydroxy-8-phenyloct-7-ynoate
CID 170782800
methyl 3-(1,3-diphenylprop-2-ynylsulfanyl)propanoate
CID 11232152
methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate
CID 62952801
4-phenylbut-3-yn-2-yl 2-chloroacetate
CID 11322025
methyl (3S)-3-amino-4,4,4-trifluoro-3-phenylbutanoate
CID 125468078
methyl 2-(2-phenylpropan-2-ylcarbamoylamino)acetate
CID 110490508

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate?
The IUPAC name of methyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate (CID 76764467) is methyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate?
The canonical SMILES for methyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate is COC(=O)CNC(C#Cc1ccccc1)C(F)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate?
The InChIKey is YCBMGZUGKDFLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO2/c1-29-24(28)19-27-23(18-17-20-11-5-2-6-12-20)25(26,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,23,27H,19H2,1H3.
What are the key properties of methyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate?
methyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate has a molecular weight of 387.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-fluoro-1,1,4-triphenylbut-3-yn-2-yl)amino]acetate is sourced from PubChem (CID 76764467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).