3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione

C21H19F3N4O3 — CID 119104615

IUPAC3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCC(n2c(=O)[nH]c3ncccc3c2=O)CC1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)14-4-1-3-13(11-14)12-17(29)27-9-6-15(7-10-27)28-19(30)16-5-2-8-25-18(16)26-20(28)31/h1-5,8,11,15H,6-7,9-10,12H2,(H,25,26,31)
InChIKeyBHTZJXUMCYSPHE-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.51
Rot. Bonds3

About 3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione

3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 119104615) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID119104615
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCC(n2c(=O)[nH]c3ncccc3c2=O)CC1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)14-4-1-3-13(11-14)12-17(29)27-9-6-15(7-10-27)28-19(30)16-5-2-8-25-18(16)26-20(28)31/h1-5,8,11,15H,6-7,9-10,12H2,(H,25,26,31)
InChIKeyBHTZJXUMCYSPHE-UHFFFAOYSA-N
XLogP2.51
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 121021774
3-piperidin-4-yl-1H-pyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride
CID 126850235
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 119104594
1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119482994
2-pyridin-3-yl-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 70736464
2-oxo-1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-3H-benzimidazole-4-carbonitrile
CID 155248448
5-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 45248339
3-[1-[2-(5-chloroquinolin-6-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 167034693
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
CID 56552955

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione (CID 119104615) is 3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione is O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(n2c(=O)[nH]c3ncccc3c2=O)CC1.
What is the InChIKey of 3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is BHTZJXUMCYSPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-21(23,24)14-4-1-3-13(11-14)12-17(29)27-9-6-15(7-10-27)28-19(30)16-5-2-8-25-18(16)26-20(28)31/h1-5,8,11,15H,6-7,9-10,12H2,(H,25,26,31).
What are the key properties of 3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 432.40 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 119104615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).