1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

C19H19ClF3N3O — CID 45242201

IUPAC1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCC(c2ncncc2-c2ccccc2Cl)C1
InChIInChI=1S/C19H19ClF3N3O/c20-16-6-2-1-5-14(16)15-10-24-12-25-18(15)13-4-3-9-26(11-13)17(27)7-8-19(21,22)23/h1-2,5-6,10,12-13H,3-4,7-9,11H2
InChIKeyLSOPGXHMGQSLQB-UHFFFAOYSA-N
MW397.83 g/mol
LogP4.85
Rot. Bonds4

About 1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 45242201) has the molecular formula C19H19ClF3N3O and a molecular weight of 397.83 g/mol. Its IUPAC name is 1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID45242201
Molecular FormulaC19H19ClF3N3O
Molecular Weight397.83 g/mol
Exact Mass397.12
IUPAC Name1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCC(c2ncncc2-c2ccccc2Cl)C1
InChIInChI=1S/C19H19ClF3N3O/c20-16-6-2-1-5-14(16)15-10-24-12-25-18(15)13-4-3-9-26(11-13)17(27)7-8-19(21,22)23/h1-2,5-6,10,12-13H,3-4,7-9,11H2
InChIKeyLSOPGXHMGQSLQB-UHFFFAOYSA-N
XLogP4.85
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 42379025
[(3R)-3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2,6-dimethoxy-3-pyridinyl)methanone
CID 42422121
4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one
CID 129355632
5-[[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole
CID 56859725
2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119073369
3-(furan-2-yl)-1-[(3R)-3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95797361
2-(2-methylbenzimidazol-1-yl)-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 110213945
1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 70778833
4,4,4-trifluoro-1-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 72908257
1-[8-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-azabicyclo[3.2.1]octan-3-yl]-4,4,4-trifluorobutan-1-one
CID 171676511
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 90649172
1-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 138988271

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 45242201) is 1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CCCC(c2ncncc2-c2ccccc2Cl)C1.
What is the InChIKey of 1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is LSOPGXHMGQSLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O/c20-16-6-2-1-5-14(16)15-10-24-12-25-18(15)13-4-3-9-26(11-13)17(27)7-8-19(21,22)23/h1-2,5-6,10,12-13H,3-4,7-9,11H2.
What are the key properties of 1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 397.83 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 45242201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).