1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone

C23H28F3N5O2 — CID 10412060

About 1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone

1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone (PubChem CID 10412060) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
• PubChem CID: 10412060
• Molecular Formula: C23H28F3N5O2
• Molecular Weight: 463.50 g/mol
• Exact Mass: 463.22
• IUPAC Name: 1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
• SMILES: O=C(CN1CCCN(c2ncccn2)CC1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C23H28F3N5O2/c24-23(25,26)19-5-1-4-18(16-19)22(33)6-12-30(13-7-22)20(32)17-29-10-3-11-31(15-14-29)21-27-8-2-9-28-21/h1-2,4-5,8-9,16,33H,3,6-7,10-15,17H2
• InChIKey: WNVBVQVSEXRFQQ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.50
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?

The IUPAC name of 1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone (CID 10412060) is 1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone.

What is the SMILES notation for 1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?

The canonical SMILES for 1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone is O=C(CN1CCCN(c2ncccn2)CC1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?

The InChIKey is WNVBVQVSEXRFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O2/c24-23(25,26)19-5-1-4-18(16-19)22(33)6-12-30(13-7-22)20(32)17-29-10-3-11-31(15-14-29)21-27-8-2-9-28-21/h1-2,4-5,8-9,16,33H,3,6-7,10-15,17H2.

What are the key properties of 1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone?

1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone has a molecular weight of 463.50 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 10412060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).