[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride

C23H22ClF3N4O — CID 171700015

IUPAC[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCc1ncc(-c2ccncc2)c(C2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)n1.Cl
InChIInChI=1S/C23H21F3N4O.ClH/c1-15-28-13-20(16-7-9-27-10-8-16)21(29-15)18-5-3-11-30(14-18)22(31)17-4-2-6-19(12-17)23(24,25)26;/h2,4,6-10,12-13,18H,3,5,11,14H2,1H3;1H
InChIKeyBZJTXEJBWFEVJH-UHFFFAOYSA-N
MW462.90 g/mol
LogP5.31
Rot. Bonds3

About [3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride

[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride (PubChem CID 171700015) has the molecular formula C23H22ClF3N4O and a molecular weight of 462.90 g/mol. Its IUPAC name is [3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
PubChem CID171700015
Molecular FormulaC23H22ClF3N4O
Molecular Weight462.90 g/mol
Exact Mass462.14
IUPAC Name[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCc1ncc(-c2ccncc2)c(C2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)n1.Cl
InChIInChI=1S/C23H21F3N4O.ClH/c1-15-28-13-20(16-7-9-27-10-8-16)21(29-15)18-5-3-11-30(14-18)22(31)17-4-2-6-19(12-17)23(24,25)26;/h2,4,6-10,12-13,18H,3,5,11,14H2,1H3;1H
InChIKeyBZJTXEJBWFEVJH-UHFFFAOYSA-N
XLogP5.31
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.90
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 92565297
(4-fluorophenyl)-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965148
cyclopentyl-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965157
1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 16669953
pyridin-4-yl-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 51590860
2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45186604
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(thiadiazol-4-yl)methanone
CID 26354732
[(3R)-3-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95806529
1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 51583946
[3-(dimethylamino)phenyl]-[(3R)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 124966949
quinolin-6-yl-[(3R)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 129453468

Frequently Asked Questions

What is the IUPAC name of [3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride (CID 171700015) is [3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride is Cc1ncc(-c2ccncc2)c(C2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)n1.Cl.
What is the InChIKey of [3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride?
The InChIKey is BZJTXEJBWFEVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O.ClH/c1-15-28-13-20(16-7-9-27-10-8-16)21(29-15)18-5-3-11-30(14-18)22(31)17-4-2-6-19(12-17)23(24,25)26;/h2,4,6-10,12-13,18H,3,5,11,14H2,1H3;1H.
What are the key properties of [3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride?
[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride has a molecular weight of 462.90 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 171700015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).