5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one

C22H28F3N5O — CID 175839589

IUPAC5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(CCN2CCN(c3ncc(C4CCCCC4)cn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C22H28F3N5O/c23-22(24,25)19-12-16(13-26-20(19)31)6-7-29-8-10-30(11-9-29)21-27-14-18(15-28-21)17-4-2-1-3-5-17/h12-15,17H,1-11H2,(H,26,31)
InChIKeyJYMGMERGNQCHAU-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.60
Rot. Bonds5

About 5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one

5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 175839589) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is 5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID175839589
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]cc(CCN2CCN(c3ncc(C4CCCCC4)cn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C22H28F3N5O/c23-22(24,25)19-12-16(13-26-20(19)31)6-7-29-8-10-30(11-9-29)21-27-14-18(15-28-21)17-4-2-1-3-5-17/h12-15,17H,1-11H2,(H,26,31)
InChIKeyJYMGMERGNQCHAU-UHFFFAOYSA-N
XLogP3.60
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 167442746
CID 167442746
CID 167442762
CID 167442762
CID 167442768
CID 167442768
CID 167442824
CID 167442824
CID 167442840
CID 167442840
CID 167442866
CID 167442866
CID 167442896
CID 167442896
CID 167442915
CID 167442915
CID 167442932
CID 167442932
CID 167442957
CID 167442957
CID 167442959
CID 167442959
CID 167442970
CID 167442970

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one (CID 175839589) is 5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]cc(CCN2CCN(c3ncc(C4CCCCC4)cn3)CC2)cc1C(F)(F)F.
What is the InChIKey of 5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is JYMGMERGNQCHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O/c23-22(24,25)19-12-16(13-26-20(19)31)6-7-29-8-10-30(11-9-29)21-27-14-18(15-28-21)17-4-2-1-3-5-17/h12-15,17H,1-11H2,(H,26,31).
What are the key properties of 5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one?
5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 435.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(5-cyclohexylpyrimidin-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 175839589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).