2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C20H29F6N5O4 — CID 154887014

IUPAC2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN(CCCN3CCCCC3)CC2)nc1
InChIInChI=1S/C16H27N5.2C2HF3O2/c1-2-8-19(9-3-1)10-5-11-20-12-14-21(15-13-20)16-17-6-4-7-18-16;2*3-2(4,5)1(6)7/h4,6-7H,1-3,5,8-15H2;2*(H,6,7)
InChIKeyQNUOAFJFHNXOOD-UHFFFAOYSA-N
MW517.47 g/mol
LogP2.74
Rot. Bonds5

About 2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887014) has the molecular formula C20H29F6N5O4 and a molecular weight of 517.47 g/mol. Its IUPAC name is 2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154887014
Molecular FormulaC20H29F6N5O4
Molecular Weight517.47 g/mol
Exact Mass517.21
IUPAC Name2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN(CCCN3CCCCC3)CC2)nc1
InChIInChI=1S/C16H27N5.2C2HF3O2/c1-2-8-19(9-3-1)10-5-11-20-12-14-21(15-13-20)16-17-6-4-7-18-16;2*3-2(4,5)1(6)7/h4,6-7H,1-3,5,8-15H2;2*(H,6,7)
InChIKeyQNUOAFJFHNXOOD-UHFFFAOYSA-N
XLogP2.74
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 154887014) is 2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCN(CCCN3CCCCC3)CC2)nc1.
What is the InChIKey of 2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QNUOAFJFHNXOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5.2C2HF3O2/c1-2-8-19(9-3-1)10-5-11-20-12-14-21(15-13-20)16-17-6-4-7-18-16;2*3-2(4,5)1(6)7/h4,6-7H,1-3,5,8-15H2;2*(H,6,7).
What are the key properties of 2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 517.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-piperidin-1-ylpropyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).