2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)

C25H24F6N4O5 — CID 154890395

IUPAC2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1cc(-c2ccncc2)nc(-c2ccc(CN3CCCCC3)cc2)[nH]1
InChIInChI=1S/C21H22N4O.2C2HF3O2/c26-20-14-19(17-8-10-22-11-9-17)23-21(24-20)18-6-4-16(5-7-18)15-25-12-2-1-3-13-25;2*3-2(4,5)1(6)7/h4-11,14H,1-3,12-13,15H2,(H,23,24,26);2*(H,6,7)
InChIKeyMQMQCHRCJCVCFL-UHFFFAOYSA-N
MW574.48 g/mol
LogP4.75
Rot. Bonds4

About 2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)

2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154890395) has the molecular formula C25H24F6N4O5 and a molecular weight of 574.48 g/mol. Its IUPAC name is 2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890395
Molecular FormulaC25H24F6N4O5
Molecular Weight574.48 g/mol
Exact Mass574.17
IUPAC Name2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1cc(-c2ccncc2)nc(-c2ccc(CN3CCCCC3)cc2)[nH]1
InChIInChI=1S/C21H22N4O.2C2HF3O2/c26-20-14-19(17-8-10-22-11-9-17)23-21(24-20)18-6-4-16(5-7-18)15-25-12-2-1-3-13-25;2*3-2(4,5)1(6)7/h4-11,14H,1-3,12-13,15H2,(H,23,24,26);2*(H,6,7)
InChIKeyMQMQCHRCJCVCFL-UHFFFAOYSA-N
XLogP4.75
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.48
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 154890008
2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135996418
4-pyridin-4-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 139891889
2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135966207
2-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526464
2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154891318
2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135987008
4-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136681421
4-butyl-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 154889545
2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135966306
2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524210
N,N-dimethyl-2-[methyl-[[4-(6-oxo-4-pyridin-3-yl-1H-pyrimidin-2-yl)phenyl]methyl]amino]acetamide;2,2,2-trifluoroacetic acid
CID 154890364

Frequently Asked Questions

What is the IUPAC name of 2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) (CID 154890395) is 2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1cc(-c2ccncc2)nc(-c2ccc(CN3CCCCC3)cc2)[nH]1.
What is the InChIKey of 2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MQMQCHRCJCVCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.2C2HF3O2/c26-20-14-19(17-8-10-22-11-9-17)23-21(24-20)18-6-4-16(5-7-18)15-25-12-2-1-3-13-25;2*3-2(4,5)1(6)7/h4-11,14H,1-3,12-13,15H2,(H,23,24,26);2*(H,6,7).
What are the key properties of 2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)?
2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.48 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154890395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).