3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C18H21F3N4O2 — CID 126943644

IUPAC3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(Cc2noc3c2CCC3)CC1
InChIInChI=1S/C18H21F3N4O2/c19-18(20,21)16-8-17(26)25(11-22-16)9-12-4-6-24(7-5-12)10-14-13-2-1-3-15(13)27-23-14/h8,11-12H,1-7,9-10H2
InChIKeyHYKOJFQVLTVKGM-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.65
Rot. Bonds4

About 3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943644) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943644
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(Cc2noc3c2CCC3)CC1
InChIInChI=1S/C18H21F3N4O2/c19-18(20,21)16-8-17(26)25(11-22-16)9-12-4-6-24(7-5-12)10-14-13-2-1-3-15(13)27-23-14/h8,11-12H,1-7,9-10H2
InChIKeyHYKOJFQVLTVKGM-UHFFFAOYSA-N
XLogP2.65
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943648
3-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943751
3-[[1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943646
2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864968
3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943482
3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943687
3-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943556
3-[[1-[(2-cyclopropylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943582
3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943784
3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943720
6-tert-butyl-3-[[1-[(3-methylpyrazin-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944467
3-[[1-[(3-hydroxyoxolan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943749

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943644) is 3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(Cc2noc3c2CCC3)CC1.
What is the InChIKey of 3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is HYKOJFQVLTVKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c19-18(20,21)16-8-17(26)25(11-22-16)9-12-4-6-24(7-5-12)10-14-13-2-1-3-15(13)27-23-14/h8,11-12H,1-7,9-10H2.
What are the key properties of 3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 382.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).