(1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C24H33F6N5O5 — CID 154889023

IUPAC(1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(N1CCN(c2cnccn2)CC1)C1(N2CCCCC2)CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N5O.2C2HF3O2/c26-19(20(7-3-1-4-8-20)25-11-5-2-6-12-25)24-15-13-23(14-16-24)18-17-21-9-10-22-18;2*3-2(4,5)1(6)7/h9-10,17H,1-8,11-16H2;2*(H,6,7)
InChIKeyDXUJDSYOAIZKAX-UHFFFAOYSA-N
MW585.55 g/mol
LogP3.58
Rot. Bonds3

About (1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

(1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889023) has the molecular formula C24H33F6N5O5 and a molecular weight of 585.55 g/mol. Its IUPAC name is (1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889023
Molecular FormulaC24H33F6N5O5
Molecular Weight585.55 g/mol
Exact Mass585.24
IUPAC Name(1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(N1CCN(c2cnccn2)CC1)C1(N2CCCCC2)CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N5O.2C2HF3O2/c26-19(20(7-3-1-4-8-20)25-11-5-2-6-12-25)24-15-13-23(14-16-24)18-17-21-9-10-22-18;2*3-2(4,5)1(6)7/h9-10,17H,1-8,11-16H2;2*(H,6,7)
InChIKeyDXUJDSYOAIZKAX-UHFFFAOYSA-N
XLogP3.58
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 154889023) is (1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is O=C(N1CCN(c2cnccn2)CC1)C1(N2CCCCC2)CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DXUJDSYOAIZKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.2C2HF3O2/c26-19(20(7-3-1-4-8-20)25-11-5-2-6-12-25)24-15-13-23(14-16-24)18-17-21-9-10-22-18;2*3-2(4,5)1(6)7/h9-10,17H,1-8,11-16H2;2*(H,6,7).
What are the key properties of (1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
(1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.55 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).