1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea

C21H32F3N5O — CID 171492495

IUPAC1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea
SMILESCN(C)C(=O)NC1CCC(CCN2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1
InChIInChI=1S/C21H32F3N5O/c1-27(2)20(30)25-17-8-6-16(7-9-17)10-11-28-12-14-29(15-13-28)19-5-3-4-18(26-19)21(22,23)24/h3-5,16-17H,6-15H2,1-2H3,(H,25,30)
InChIKeyAQLFNWINMCVDSP-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.44
Rot. Bonds5

About 1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea

1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea (PubChem CID 171492495) has the molecular formula C21H32F3N5O and a molecular weight of 427.52 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea
PubChem CID171492495
Molecular FormulaC21H32F3N5O
Molecular Weight427.52 g/mol
Exact Mass427.26
IUPAC Name1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea
SMILESCN(C)C(=O)NC1CCC(CCN2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1
InChIInChI=1S/C21H32F3N5O/c1-27(2)20(30)25-17-8-6-16(7-9-17)10-11-28-12-14-29(15-13-28)19-5-3-4-18(26-19)21(22,23)24/h3-5,16-17H,6-15H2,1-2H3,(H,25,30)
InChIKeyAQLFNWINMCVDSP-UHFFFAOYSA-N
XLogP3.44
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea?
The IUPAC name of 1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea (CID 171492495) is 1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea is CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1.
What is the InChIKey of 1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea?
The InChIKey is AQLFNWINMCVDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O/c1-27(2)20(30)25-17-8-6-16(7-9-17)10-11-28-12-14-29(15-13-28)19-5-3-4-18(26-19)21(22,23)24/h3-5,16-17H,6-15H2,1-2H3,(H,25,30).
What are the key properties of 1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea?
1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea has a molecular weight of 427.52 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-[2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclohexyl]urea is sourced from PubChem (CID 171492495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).