[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone

C26H27F3N4O2 — CID 90659742

IUPAC[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCN(C)c1ncc(-c2ccccc2C2CCCN(C(=O)c3ccc(OCC(F)(F)F)cc3)C2)cn1
InChIInChI=1S/C26H27F3N4O2/c1-32(2)25-30-14-20(15-31-25)23-8-4-3-7-22(23)19-6-5-13-33(16-19)24(34)18-9-11-21(12-10-18)35-17-26(27,28)29/h3-4,7-12,14-15,19H,5-6,13,16-17H2,1-2H3
InChIKeyICLUTMBZRFILNM-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.17
Rot. Bonds6

About [3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone

[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone (PubChem CID 90659742) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is [3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
PubChem CID90659742
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCN(C)c1ncc(-c2ccccc2C2CCCN(C(=O)c3ccc(OCC(F)(F)F)cc3)C2)cn1
InChIInChI=1S/C26H27F3N4O2/c1-32(2)25-30-14-20(15-31-25)23-8-4-3-7-22(23)19-6-5-13-33(16-19)24(34)18-9-11-21(12-10-18)35-17-26(27,28)29/h3-4,7-12,14-15,19H,5-6,13,16-17H2,1-2H3
InChIKeyICLUTMBZRFILNM-UHFFFAOYSA-N
XLogP5.17
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 127248713
[3-(methylamino)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 119490982
(3-pyridin-3-ylpyrrolidin-1-yl)-[3-pyrimidin-5-yl-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methanone
CID 46847226
[(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 100636861
(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 669383
[4-(dimethylamino)phenyl]-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 50835044
2-pyridin-2-yl-1-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]ethanone
CID 56521147
[(3R)-3-(2-chlorophenyl)piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone
CID 125474114
(4-ethoxyphenyl)-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069342
(2R)-1-[4-(2,2,2-trifluoroethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371054
1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 110266461
[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 110266511

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The IUPAC name of [3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone (CID 90659742) is [3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone.
What is the SMILES notation for [3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The canonical SMILES for [3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone is CN(C)c1ncc(-c2ccccc2C2CCCN(C(=O)c3ccc(OCC(F)(F)F)cc3)C2)cn1.
What is the InChIKey of [3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
The InChIKey is ICLUTMBZRFILNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-32(2)25-30-14-20(15-31-25)23-8-4-3-7-22(23)19-6-5-13-33(16-19)24(34)18-9-11-21(12-10-18)35-17-26(27,28)29/h3-4,7-12,14-15,19H,5-6,13,16-17H2,1-2H3.
What are the key properties of [3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone?
[3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone has a molecular weight of 484.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone is sourced from PubChem (CID 90659742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).