(3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one

C21H22F3N5OS — CID 92581730

IUPAC(3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one
SMILESC[C@H](CC(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1cccn1
InChIInChI=1S/C21H22F3N5OS/c1-14(29-9-4-7-25-29)11-19(30)28-8-2-5-15(13-28)20-26-16(17-6-3-10-31-17)12-18(27-20)21(22,23)24/h3-4,6-7,9-10,12,14-15H,2,5,8,11,13H2,1H3/t14-,15-/m1/s1
InChIKeyBBOGXYASPLXUNY-HUUCEWRRSA-N
MW449.50 g/mol
LogP4.78
Rot. Bonds5

About (3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one

(3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one (PubChem CID 92581730) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is (3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one
PubChem CID92581730
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC Name(3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one
SMILESC[C@H](CC(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1cccn1
InChIInChI=1S/C21H22F3N5OS/c1-14(29-9-4-7-25-29)11-19(30)28-8-2-5-15(13-28)20-26-16(17-6-3-10-31-17)12-18(27-20)21(22,23)24/h3-4,6-7,9-10,12,14-15H,2,5,8,11,13H2,1H3/t14-,15-/m1/s1
InChIKeyBBOGXYASPLXUNY-HUUCEWRRSA-N
XLogP4.78
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

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)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92566235
(3-methyl-4-pyridinyl)-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92563351
(5-ethyl-1,2-oxazol-3-yl)-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92589047
(2-methylpyrazol-3-yl)-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
CID 92553558
1-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 110238956
(2S)-1-[(3S)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 92553493
(2R)-1-[(3R)-3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 92553492
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1152454
(4-aminophenyl)-[3-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)piperidin-1-yl]methanone
CID 110250118
1-[3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 56686217

Frequently Asked Questions

What is the IUPAC name of (3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of (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) is (3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one is C[C@H](CC(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1cccn1.
What is the InChIKey of (3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one?
The InChIKey is BBOGXYASPLXUNY-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-14(29-9-4-7-25-29)11-19(30)28-8-2-5-15(13-28)20-26-16(17-6-3-10-31-17)12-18(27-20)21(22,23)24/h3-4,6-7,9-10,12,14-15H,2,5,8,11,13H2,1H3/t14-,15-/m1/s1.
What are the key properties of (3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one?
(3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one has a molecular weight of 449.50 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-pyrazol-1-yl-1-[(3R)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 92581730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).