1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one

C19H19F4N3O2 — CID 139557382

IUPAC1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one
SMILESCC(=O)CC1CCN(c2cc(-c3ccc(OC(F)(F)F)c(F)c3)ncn2)CC1
InChIInChI=1S/C19H19F4N3O2/c1-12(27)8-13-4-6-26(7-5-13)18-10-16(24-11-25-18)14-2-3-17(15(20)9-14)28-19(21,22)23/h2-3,9-11,13H,4-8H2,1H3
InChIKeyJINYHEIBTWIZAD-UHFFFAOYSA-N
MW397.37 g/mol
LogP4.38
Rot. Bonds5

About 1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one

1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one (PubChem CID 139557382) has the molecular formula C19H19F4N3O2 and a molecular weight of 397.37 g/mol. Its IUPAC name is 1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one
PubChem CID139557382
Molecular FormulaC19H19F4N3O2
Molecular Weight397.37 g/mol
Exact Mass397.14
IUPAC Name1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one
SMILESCC(=O)CC1CCN(c2cc(-c3ccc(OC(F)(F)F)c(F)c3)ncn2)CC1
InChIInChI=1S/C19H19F4N3O2/c1-12(27)8-13-4-6-26(7-5-13)18-10-16(24-11-25-18)14-2-3-17(15(20)9-14)28-19(21,22)23/h2-3,9-11,13H,4-8H2,1H3
InChIKeyJINYHEIBTWIZAD-UHFFFAOYSA-N
XLogP4.38
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamic acid
CID 139557461
N-[[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]azetidin-3-yl]methyl]acetamide
CID 139557251
N-[1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 139557401
N-[3-fluoro-1-[6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 139557424
N-[3-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropyl]acetamide
CID 139557289
2-[[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanone
CID 162557499
N-[1-[2-cyano-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-pyridinyl]piperidin-4-yl]acetamide
CID 139557350
N-[(3R,4S)-3-fluoro-1-[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 158162102
N-[1-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 139557346
1-[6-(4-fluorophenyl)pyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
CID 53005508
1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one
CID 157273047
N-(3-ethoxypropyl)-1-[6-(4-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53005507

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one?
The IUPAC name of 1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one (CID 139557382) is 1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one.
What is the SMILES notation for 1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one?
The canonical SMILES for 1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one is CC(=O)CC1CCN(c2cc(-c3ccc(OC(F)(F)F)c(F)c3)ncn2)CC1.
What is the InChIKey of 1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one?
The InChIKey is JINYHEIBTWIZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3O2/c1-12(27)8-13-4-6-26(7-5-13)18-10-16(24-11-25-18)14-2-3-17(15(20)9-14)28-19(21,22)23/h2-3,9-11,13H,4-8H2,1H3.
What are the key properties of 1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one?
1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one has a molecular weight of 397.37 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-yl]propan-2-one is sourced from PubChem (CID 139557382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).