2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid

C21H30F3N3O5 — CID 70190842

IUPAC2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC1(O)CCC(CCN2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C19H29N3O3.C2HF3O2/c23-18(24)15-19(25)6-1-16(2-7-19)5-10-21-11-13-22(14-12-21)17-3-8-20-9-4-17;3-2(4,5)1(6)7/h3-4,8-9,16,25H,1-2,5-7,10-15H2,(H,23,24);(H,6,7)
InChIKeyPCWWBGVWORYZST-UHFFFAOYSA-N
MW461.48 g/mol
LogP2.62
Rot. Bonds6

About 2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid

2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 70190842) has the molecular formula C21H30F3N3O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID70190842
Molecular FormulaC21H30F3N3O5
Molecular Weight461.48 g/mol
Exact Mass461.21
IUPAC Name2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC1(O)CCC(CCN2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C19H29N3O3.C2HF3O2/c23-18(24)15-19(25)6-1-16(2-7-19)5-10-21-11-13-22(14-12-21)17-3-8-20-9-4-17;3-2(4,5)1(6)7/h3-4,8-9,16,25H,1-2,5-7,10-15H2,(H,23,24);(H,6,7)
InChIKeyPCWWBGVWORYZST-UHFFFAOYSA-N
XLogP2.62
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid (CID 70190842) is 2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC1(O)CCC(CCN2CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of 2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PCWWBGVWORYZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.C2HF3O2/c23-18(24)15-19(25)6-1-16(2-7-19)5-10-21-11-13-22(14-12-21)17-3-8-20-9-4-17;3-2(4,5)1(6)7/h3-4,8-9,16,25H,1-2,5-7,10-15H2,(H,23,24);(H,6,7).
What are the key properties of 2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid?
2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 461.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70190842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).