methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate

C26H32F3N5O2 — CID 54063307

IUPACmethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCN(C(C(=O)OC)c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C26H32F3N5O2/c1-36-25(35)23(18-2-6-20(7-3-18)26(27,28)29)34-12-10-22(11-13-34)33-16-14-32(15-17-33)21-8-4-19(5-9-21)24(30)31/h2-9,22-23H,10-17H2,1H3,(H3,30,31)
InChIKeyMBGJHEIGEFFKHB-UHFFFAOYSA-N
MW503.57 g/mol
LogP3.49
Rot. Bonds6

About methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate

methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 54063307) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID54063307
Molecular FormulaC26H32F3N5O2
Molecular Weight503.57 g/mol
Exact Mass503.25
IUPAC Namemethyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCN(C(C(=O)OC)c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C26H32F3N5O2/c1-36-25(35)23(18-2-6-20(7-3-18)26(27,28)29)34-12-10-22(11-13-34)33-16-14-32(15-17-33)21-8-4-19(5-9-21)24(30)31/h2-9,22-23H,10-17H2,1H3,(H3,30,31)
InChIKeyMBGJHEIGEFFKHB-UHFFFAOYSA-N
XLogP3.49
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate (CID 54063307) is methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate is [H]/N=C(\N)c1ccc(N2CCN(C3CCN(C(C(=O)OC)c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is MBGJHEIGEFFKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c1-36-25(35)23(18-2-6-20(7-3-18)26(27,28)29)34-12-10-22(11-13-34)33-16-14-32(15-17-33)21-8-4-19(5-9-21)24(30)31/h2-9,22-23H,10-17H2,1H3,(H3,30,31).
What are the key properties of methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 503.57 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 54063307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).