1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one

C30H40F3N5O2 — CID 56857136

About 1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one

1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one (PubChem CID 56857136) has the molecular formula C30H40F3N5O2 and a molecular weight of 559.68 g/mol. Its IUPAC name is 1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
• PubChem CID: 56857136
• Molecular Formula: C30H40F3N5O2
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.31
• IUPAC Name: 1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one
• SMILES: O=C(CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC(O)CC1
• InChI: InChI=1S/C30H40F3N5O2/c31-30(32,33)25-2-1-3-26(20-25)36-16-18-37(19-17-36)28-10-13-35(21-23-6-11-34-12-7-23)22-24(28)4-5-29(40)38-14-8-27(39)9-15-38/h1-3,6-7,11-12,20,24,27-28,39H,4-5,8-10,13-19,21-22H2/t24-,28+/m0/s1
• InChIKey: HGLPQQUDOAMIDX-RBJSKKJNSA-N
• XLogP: 3.88
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one?

The IUPAC name of 1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one (CID 56857136) is 1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one.

What is the SMILES notation for 1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one?

The canonical SMILES for 1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one is O=C(CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC(O)CC1.

What is the InChIKey of 1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one?

The InChIKey is HGLPQQUDOAMIDX-RBJSKKJNSA-N. The full InChI is InChI=1S/C30H40F3N5O2/c31-30(32,33)25-2-1-3-26(20-25)36-16-18-37(19-17-36)28-10-13-35(21-23-6-11-34-12-7-23)22-24(28)4-5-29(40)38-14-8-27(39)9-15-38/h1-3,6-7,11-12,20,24,27-28,39H,4-5,8-10,13-19,21-22H2/t24-,28+/m0/s1.

What are the key properties of 1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one?

1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one has a molecular weight of 559.68 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-hydroxypiperidin-1-yl)-3-[(3S,4R)-1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propan-1-one is sourced from PubChem (CID 56857136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).