methyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate

C25H30F3N3O3 — CID 14209808

IUPACmethyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(NC(=O)CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C25H30F3N3O3/c1-34-24(33)7-2-4-19-8-10-21(11-9-19)29-23(32)12-13-30-14-16-31(17-15-30)22-6-3-5-20(18-22)25(26,27)28/h3,5-6,8-11,18H,2,4,7,12-17H2,1H3,(H,29,32)
InChIKeyBRJWAELQSUSHNM-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.35
Rot. Bonds9

About methyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate

methyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate (PubChem CID 14209808) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is methyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate
PubChem CID14209808
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Namemethyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(NC(=O)CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C25H30F3N3O3/c1-34-24(33)7-2-4-19-8-10-21(11-9-19)29-23(32)12-13-30-14-16-31(17-15-30)22-6-3-5-20(18-22)25(26,27)28/h3,5-6,8-11,18H,2,4,7,12-17H2,1H3,(H,29,32)
InChIKeyBRJWAELQSUSHNM-UHFFFAOYSA-N
XLogP4.35
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate with MolForge

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Related Compounds

Ethyl 1-((4-acetamidophenyl)methyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23723457
N-[4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 1067937
2-(4-acetamidophenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 70693583
ethyl 1-{2-[N-(4-fluorophenyl)carbamoyl]ethyl}-4-phenylpiperidine-4-carboxylat e
CID 4018333
N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl]acetamide
CID 8250515
3-cyclohexyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 18289101
9-Oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid
CID 71523643
Methyl 9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoate
CID 89525600
methyl 5-oxo-2-phenyl-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate
CID 162664036
methyl 5-oxo-2-phenyl-4-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate
CID 162673999
Ethyl 2-[[4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoate
CID 127052476
2-[[4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]piperidin-1-yl]phenyl]methyl]butanoic acid
CID 127052763

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate (CID 14209808) is methyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate is COC(=O)CCCc1ccc(NC(=O)CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate?
The InChIKey is BRJWAELQSUSHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-34-24(33)7-2-4-19-8-10-21(11-9-19)29-23(32)12-13-30-14-16-31(17-15-30)22-6-3-5-20(18-22)25(26,27)28/h3,5-6,8-11,18H,2,4,7,12-17H2,1H3,(H,29,32).
What are the key properties of methyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate?
methyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate has a molecular weight of 477.53 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]butanoate is sourced from PubChem (CID 14209808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).