2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone

C20H20F3N5OS — CID 92563715

IUPAC2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCc1cnn(CC(=O)N2CCC[C@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C20H20F3N5OS/c1-13-9-24-28(10-13)12-18(29)27-6-2-4-14(11-27)19-25-15(16-5-3-7-30-16)8-17(26-19)20(21,22)23/h3,5,7-10,14H,2,4,6,11-12H2,1H3/t14-/m0/s1
InChIKeyPGFGCGJUCQSUHW-AWEZNQCLSA-N
MW435.48 g/mol
LogP4.14
Rot. Bonds4

About 2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone

2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 92563715) has the molecular formula C20H20F3N5OS and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID92563715
Molecular FormulaC20H20F3N5OS
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Name2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCc1cnn(CC(=O)N2CCC[C@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C20H20F3N5OS/c1-13-9-24-28(10-13)12-18(29)27-6-2-4-14(11-27)19-25-15(16-5-3-7-30-16)8-17(26-19)20(21,22)23/h3,5,7-10,14H,2,4,6,11-12H2,1H3/t14-/m0/s1
InChIKeyPGFGCGJUCQSUHW-AWEZNQCLSA-N
XLogP4.14
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 92563715) is 2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone is Cc1cnn(CC(=O)N2CCC[C@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)c1.
What is the InChIKey of 2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is PGFGCGJUCQSUHW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20F3N5OS/c1-13-9-24-28(10-13)12-18(29)27-6-2-4-14(11-27)19-25-15(16-5-3-7-30-16)8-17(26-19)20(21,22)23/h3,5,7-10,14H,2,4,6,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 435.48 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrazol-1-yl)-1-[(3S)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92563715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).