2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone

C22H31ClF3N5O — CID 57442485

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H31ClF3N5O/c23-19-14-17(22(24,25)26)15-27-21(19)31-8-6-28(7-9-31)16-20(32)30-12-10-29(11-13-30)18-4-2-1-3-5-18/h14-15,18H,1-13,16H2
InChIKeyOOXPIELFZCGWGZ-UHFFFAOYSA-N
MW473.97 g/mol
LogP3.35
Rot. Bonds4

About 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone (PubChem CID 57442485) has the molecular formula C22H31ClF3N5O and a molecular weight of 473.97 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone
PubChem CID57442485
Molecular FormulaC22H31ClF3N5O
Molecular Weight473.97 g/mol
Exact Mass473.22
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H31ClF3N5O/c23-19-14-17(22(24,25)26)15-27-21(19)31-8-6-28(7-9-31)16-20(32)30-12-10-29(11-13-30)18-4-2-1-3-5-18/h14-15,18H,1-13,16H2
InChIKeyOOXPIELFZCGWGZ-UHFFFAOYSA-N
XLogP3.35
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone (CID 57442485) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone?
The InChIKey is OOXPIELFZCGWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClF3N5O/c23-19-14-17(22(24,25)26)15-27-21(19)31-8-6-28(7-9-31)16-20(32)30-12-10-29(11-13-30)18-4-2-1-3-5-18/h14-15,18H,1-13,16H2.
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone has a molecular weight of 473.97 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57442485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).