1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)

C20H30F6N4O4 — CID 154889903

IUPAC1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nccn1CCCN1CCN(C2CCCC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4.2C2HF3O2/c1-15-17-7-10-19(15)9-4-8-18-11-13-20(14-12-18)16-5-2-3-6-16;2*3-2(4,5)1(6)7/h7,10,16H,2-6,8-9,11-14H2,1H3;2*(H,6,7)
InChIKeyCVRMRCOVSRELKU-UHFFFAOYSA-N
MW504.47 g/mol
LogP3.41
Rot. Bonds5

About 1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)

1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889903) has the molecular formula C20H30F6N4O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is 1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889903
Molecular FormulaC20H30F6N4O4
Molecular Weight504.47 g/mol
Exact Mass504.22
IUPAC Name1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nccn1CCCN1CCN(C2CCCC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4.2C2HF3O2/c1-15-17-7-10-19(15)9-4-8-18-11-13-20(14-12-18)16-5-2-3-6-16;2*3-2(4,5)1(6)7/h7,10,16H,2-6,8-9,11-14H2,1H3;2*(H,6,7)
InChIKeyCVRMRCOVSRELKU-UHFFFAOYSA-N
XLogP3.41
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid) (CID 154889903) is 1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid) is Cc1nccn1CCCN1CCN(C2CCCC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CVRMRCOVSRELKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.2C2HF3O2/c1-15-17-7-10-19(15)9-4-8-18-11-13-20(14-12-18)16-5-2-3-6-16;2*3-2(4,5)1(6)7/h7,10,16H,2-6,8-9,11-14H2,1H3;2*(H,6,7).
What are the key properties of 1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)?
1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 504.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).