5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione

C18H18F3N3O3 — CID 95455940

IUPAC5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(Cc2c[nH]c(=O)[nH]c2=O)C1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)14-5-1-3-11(7-14)15(25)12-4-2-6-24(9-12)10-13-8-22-17(27)23-16(13)26/h1,3,5,7-8,12H,2,4,6,9-10H2,(H2,22,23,26,27)/t12-/m0/s1
InChIKeyUZVICTKNPFGHSD-LBPRGKRZSA-N
MW381.35 g/mol
LogP2.18
Rot. Bonds4

About 5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione

5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 95455940) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID95455940
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(Cc2c[nH]c(=O)[nH]c2=O)C1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)14-5-1-3-11(7-14)15(25)12-4-2-6-24(9-12)10-13-8-22-17(27)23-16(13)26/h1,3,5,7-8,12H,2,4,6,9-10H2,(H2,22,23,26,27)/t12-/m0/s1
InChIKeyUZVICTKNPFGHSD-LBPRGKRZSA-N
XLogP2.18
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(3S)-3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
CID 95221204
[(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30853529
[1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45195099
[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45236227
[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45243704
1-[4-[[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 45188337
[(3S)-1-cyclobutylpiperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25456675
5-[[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]methyl]-1H-pyrimidine-2,4-dione
CID 95563019
[1-(2-pyridin-2-ylethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 72906775
[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42458728
[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45206649
[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 29258112

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione (CID 95455940) is 5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione is O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(Cc2c[nH]c(=O)[nH]c2=O)C1.
What is the InChIKey of 5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is UZVICTKNPFGHSD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)14-5-1-3-11(7-14)15(25)12-4-2-6-24(9-12)10-13-8-22-17(27)23-16(13)26/h1,3,5,7-8,12H,2,4,6,9-10H2,(H2,22,23,26,27)/t12-/m0/s1.
What are the key properties of 5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione?
5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 381.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 95455940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).