1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone

C21H29F3N2O3 — CID 71242346

IUPAC1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(CC2CCC(OCC(F)(F)F)CC2)nc1C[C@@H]1CCCOC1
InChIInChI=1S/C21H29F3N2O3/c1-14(27)18-11-25-20(26-19(18)9-16-3-2-8-28-12-16)10-15-4-6-17(7-5-15)29-13-21(22,23)24/h11,15-17H,2-10,12-13H2,1H3/t15?,16-,17?/m0/s1
InChIKeyKPJZJZVTAJOXSQ-CGZBRXJRSA-N
MW414.47 g/mol
LogP4.33
Rot. Bonds7

About 1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone

1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 71242346) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone
PubChem CID71242346
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Name1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(CC2CCC(OCC(F)(F)F)CC2)nc1C[C@@H]1CCCOC1
InChIInChI=1S/C21H29F3N2O3/c1-14(27)18-11-25-20(26-19(18)9-16-3-2-8-28-12-16)10-15-4-6-17(7-5-15)29-13-21(22,23)24/h11,15-17H,2-10,12-13H2,1H3/t15?,16-,17?/m0/s1
InChIKeyKPJZJZVTAJOXSQ-CGZBRXJRSA-N
XLogP4.33
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-methyl-2-(oxan-3-ylmethylamino)pyrimidin-5-yl]ethanone
CID 135089444
1-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]propan-2-one
CID 115091092
4-cyclopropyl-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylic acid
CID 103987736
2-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-imidazole
CID 141415479
3-(oxan-3-ylmethyl)imidazo[1,5-a]pyridine-6-carboxylic acid
CID 117140259
1-[4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-methylpyrimidin-5-yl]ethanone
CID 71242445
1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone
CID 158350983
N-(oxan-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 63740369
1-[2-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
CID 63711171
methyl 2-(oxan-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 117134728
1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 97436682
4-acetyl-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 75370788

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone (CID 71242346) is 1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(CC2CCC(OCC(F)(F)F)CC2)nc1C[C@@H]1CCCOC1.
What is the InChIKey of 1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone?
The InChIKey is KPJZJZVTAJOXSQ-CGZBRXJRSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-14(27)18-11-25-20(26-19(18)9-16-3-2-8-28-12-16)10-15-4-6-17(7-5-15)29-13-21(22,23)24/h11,15-17H,2-10,12-13H2,1H3/t15?,16-,17?/m0/s1.
What are the key properties of 1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone?
1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 414.47 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S)-oxan-3-yl]methyl]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 71242346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).