(3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone

C21H19F3N4OS — CID 92563351

IUPAC(3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCc1cnccc1C(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H19F3N4OS/c1-13-11-25-7-6-15(13)20(29)28-8-2-4-14(12-28)19-26-16(17-5-3-9-30-17)10-18(27-19)21(22,23)24/h3,5-7,9-11,14H,2,4,8,12H2,1H3/t14-/m1/s1
InChIKeyAHZLMIJGQQDFSL-CQSZACIVSA-N
MW432.47 g/mol
LogP4.95
Rot. Bonds3

About (3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone

(3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 92563351) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is (3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID92563351
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name(3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCc1cnccc1C(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H19F3N4OS/c1-13-11-25-7-6-15(13)20(29)28-8-2-4-14(12-28)19-26-16(17-5-3-9-30-17)10-18(27-19)21(22,23)24/h3,5-7,9-11,14H,2,4,8,12H2,1H3/t14-/m1/s1
InChIKeyAHZLMIJGQQDFSL-CQSZACIVSA-N
XLogP4.95
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylpyrazol-3-yl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92566235
(5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92589047
(3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one
CID 92581730
2-methyl-3-pyrazol-1-yl-1-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110239052
1-[2-oxo-2-[3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethyl]pyrimidin-2-one
CID 110239053
(2-methylpyrazol-3-yl)-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
CID 92553558
(4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
CID 110250118
3-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 92553570
2-[(3S)-1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136735500
2-[(3S)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136735485
(3-methyl-4-pyridinyl)-[3-[6-propan-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 110235790
3H-benzimidazol-5-yl-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
CID 95805225

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone (CID 92563351) is (3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone is Cc1cnccc1C(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1.
What is the InChIKey of (3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is AHZLMIJGQQDFSL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c1-13-11-25-7-6-15(13)20(29)28-8-2-4-14(12-28)19-26-16(17-5-3-9-30-17)10-18(27-19)21(22,23)24/h3,5-7,9-11,14H,2,4,8,12H2,1H3/t14-/m1/s1.
What are the key properties of (3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone?
(3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 432.47 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 92563351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).