2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone

C24H23F3N4O2 — CID 46081678

IUPAC2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESO=C(COCc1ccccc1)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C24H23F3N4O2/c25-24(26,27)20-8-4-7-19(15-20)21-9-10-28-23(29-21)31-13-11-30(12-14-31)22(32)17-33-16-18-5-2-1-3-6-18/h1-10,15H,11-14,16-17H2
InChIKeyPMXZORRFFJIBMW-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.03
Rot. Bonds6

About 2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone

2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 46081678) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID46081678
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESO=C(COCc1ccccc1)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C24H23F3N4O2/c25-24(26,27)20-8-4-7-19(15-20)21-9-10-28-23(29-21)31-13-11-30(12-14-31)22(32)17-33-16-18-5-2-1-3-6-18/h1-10,15H,11-14,16-17H2
InChIKeyPMXZORRFFJIBMW-UHFFFAOYSA-N
XLogP4.03
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 56589672
CID 56589672
2-[(2S)-2-(2-chloro-6-fluorophenyl)morpholin-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 68882695
4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile
CID 57798468
2-[(2S)-2-(2-fluorophenyl)morpholin-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 57798887
US9758538, Example 105
CID 124193950
3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile
CID 72725478
1-[4-(14,19-Dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl)piperazin-1-yl]ethanone
CID 73346758
2-Benzyloxy-1-(4-pyridin-2-yl-piperazin-1-yl)-ethanone
CID 24762953
2-[4-[2-[Bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]pyrimidine
CID 137656684
3-chloro-4-((2,4-difluorobenzyl)oxy)-2'-(2-(2-hydroxypropan-2-yl)pyrimidin-4-yl)-5',6-dimethyl-2H-[1,4'-bipyridin]-2-one
CID 57325410
2'-[2-(tert-butyl)pyrimidin-4-yl]-3-chloro-4-((2,4-difluorobenzyl)oxy)-5',6-dimethyl-2H-[1,4'-bipyridin]-2-one
CID 57406361
5-[2-Morpholin-4-yl-6-(2-phenylmorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 59507730

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 46081678) is 2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone is O=C(COCc1ccccc1)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of 2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is PMXZORRFFJIBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c25-24(26,27)20-8-4-7-19(15-20)21-9-10-28-23(29-21)31-13-11-30(12-14-31)22(32)17-33-16-18-5-2-1-3-6-18/h1-10,15H,11-14,16-17H2.
What are the key properties of 2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone?
2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 456.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-1-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46081678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).