tert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid

C25H38F3N5O4 — CID 70059342

IUPACtert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OC(C)(C)C)CC3)CC2)c(C)c1
InChIInChI=1S/C23H37N5O2.C2HF3O2/c1-17-15-18(22(24)25)5-6-20(17)28-13-11-27(12-14-28)19-7-9-26(10-8-19)16-21(29)30-23(2,3)4;3-2(4,5)1(6)7/h5-6,15,19H,7-14,16H2,1-4H3,(H3,24,25);(H,6,7)
InChIKeyGVKRFVAQHANWNU-UHFFFAOYSA-N
MW529.60 g/mol
LogP2.84
Rot. Bonds5

About tert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid

tert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 70059342) has the molecular formula C25H38F3N5O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID70059342
Molecular FormulaC25H38F3N5O4
Molecular Weight529.60 g/mol
Exact Mass529.29
IUPAC Nametert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OC(C)(C)C)CC3)CC2)c(C)c1
InChIInChI=1S/C23H37N5O2.C2HF3O2/c1-17-15-18(22(24)25)5-6-20(17)28-13-11-27(12-14-28)19-7-9-26(10-8-19)16-21(29)30-23(2,3)4;3-2(4,5)1(6)7/h5-6,15,19H,7-14,16H2,1-4H3,(H3,24,25);(H,6,7)
InChIKeyGVKRFVAQHANWNU-UHFFFAOYSA-N
XLogP2.84
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 tert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid (CID 70059342) is tert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OC(C)(C)C)CC3)CC2)c(C)c1.
What is the InChIKey of tert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is GVKRFVAQHANWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2.C2HF3O2/c1-17-15-18(22(24)25)5-6-20(17)28-13-11-27(12-14-28)19-7-9-26(10-8-19)16-21(29)30-23(2,3)4;3-2(4,5)1(6)7/h5-6,15,19H,7-14,16H2,1-4H3,(H3,24,25);(H,6,7).
What are the key properties of tert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid?
tert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 529.60 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-(4-carbamimidoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70059342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).