1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone

C23H27F3N4O — CID 95837022

About 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone

1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone (PubChem CID 95837022) has the molecular formula C23H27F3N4O and a molecular weight of 432.49 g/mol. Its IUPAC name is 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone
• PubChem CID: 95837022
• Molecular Formula: C23H27F3N4O
• Molecular Weight: 432.49 g/mol
• Exact Mass: 432.21
• IUPAC Name: 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone
• SMILES: Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CC2CCCC2)n1
• InChI: InChI=1S/C23H27F3N4O/c24-23(25,26)17-9-5-8-16(13-17)18-14-28-22(27)29-21(18)19-10-3-4-11-30(19)20(31)12-15-6-1-2-7-15/h5,8-9,13-15,19H,1-4,6-7,10-12H2,(H2,27,28,29)/t19-/m0/s1
• InChIKey: MFBMJNZLKHIQAE-IBGZPJMESA-N
• XLogP: 5.38
• TPSA: 72.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.49
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone?

The IUPAC name of 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone (CID 95837022) is 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone.

What is the SMILES notation for 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone?

The canonical SMILES for 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone is Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CC2CCCC2)n1.

What is the InChIKey of 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone?

The InChIKey is MFBMJNZLKHIQAE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27F3N4O/c24-23(25,26)17-9-5-8-16(13-17)18-14-28-22(27)29-21(18)19-10-3-4-11-30(19)20(31)12-15-6-1-2-7-15/h5,8-9,13-15,19H,1-4,6-7,10-12H2,(H2,27,28,29)/t19-/m0/s1.

What are the key properties of 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone?

1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone has a molecular weight of 432.49 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-cyclopentylethanone is sourced from PubChem (CID 95837022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).