4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one

C14H17F3N2O3 — CID 71257478

IUPAC4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESC[C@H](CO)c1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N2O3/c1-8(7-20)11-6-12(19-13(18-11)14(15,16)17)22-10-4-2-9(21)3-5-10/h6,8,10,20H,2-5,7H2,1H3/t8-/m1/s1
InChIKeyPQVVPCMPHFBQRA-MRVPVSSYSA-N
MW318.30 g/mol
LogP2.48
Rot. Bonds4

About 4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one

4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (PubChem CID 71257478) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.

Molecular Properties

Compound Name4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
PubChem CID71257478
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESC[C@H](CO)c1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N2O3/c1-8(7-20)11-6-12(19-13(18-11)14(15,16)17)22-10-4-2-9(21)3-5-10/h6,8,10,20H,2-5,7H2,1H3/t8-/m1/s1
InChIKeyPQVVPCMPHFBQRA-MRVPVSSYSA-N
XLogP2.48
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-1-ol
CID 71257298
4-[6-(2-Hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257306
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257309
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropan-1-ol
CID 71257347
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid
CID 71257497
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid
CID 71257499
4-{[6-(2-Hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxy}cyclohexanone
CID 71257508
4-[6-[(2R)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257538
4-{[6-(Hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxy}cyclohexanone
CID 71257597
Ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate
CID 71257632
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid
CID 71257681
4-[6-(1-Hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257768

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The IUPAC name of 4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one (CID 71257478) is 4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one.
What is the SMILES notation for 4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The canonical SMILES for 4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is C[C@H](CO)c1cc(OC2CCC(=O)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The InChIKey is PQVVPCMPHFBQRA-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-8(7-20)11-6-12(19-13(18-11)14(15,16)17)22-10-4-2-9(21)3-5-10/h6,8,10,20H,2-5,7H2,1H3/t8-/m1/s1.
What are the key properties of 4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one has a molecular weight of 318.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one is sourced from PubChem (CID 71257478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).