methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate

C21H24FN3O3 — CID 3268160

IUPACmethyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O3/c1-28-20(26)19(15-16-5-3-2-4-6-16)23-21(27)25-13-11-24(12-14-25)18-9-7-17(22)8-10-18/h2-10,19H,11-15H2,1H3,(H,23,27)
InChIKeyZZGJJHIDAFXOHH-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.44
Rot. Bonds5

About methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate

methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate (PubChem CID 3268160) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
PubChem CID3268160
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Namemethyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O3/c1-28-20(26)19(15-16-5-3-2-4-6-16)23-21(27)25-13-11-24(12-14-25)18-9-7-17(22)8-10-18/h2-10,19H,11-15H2,1H3,(H,23,27)
InChIKeyZZGJJHIDAFXOHH-UHFFFAOYSA-N
XLogP2.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 124645062
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate
CID 7584210
methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate
CID 3938457
methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 2012778
(2S)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22691202
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119827481
methyl 2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 71710533
(2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid
CID 119367437
methyl (2R)-2-[[2-(benzylamino)acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 69416606
N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 30143135

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate (CID 3268160) is methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is ZZGJJHIDAFXOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-28-20(26)19(15-16-5-3-2-4-6-16)23-21(27)25-13-11-24(12-14-25)18-9-7-17(22)8-10-18/h2-10,19H,11-15H2,1H3,(H,23,27).
What are the key properties of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 385.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 3268160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).