[3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone

C34H35F6N5O2 — CID 87733330

About [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone

[3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 87733330) has the molecular formula C34H35F6N5O2 and a molecular weight of 659.68 g/mol. Its IUPAC name is [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

• Compound Name: [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone
• PubChem CID: 87733330
• Molecular Formula: C34H35F6N5O2
• Molecular Weight: 659.68 g/mol
• Exact Mass: 659.27
• IUPAC Name: [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone
• SMILES: O=C(c1cccnc1)N1CC(N2CCN([C@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H](Cc4ccccc4)C3)CC2)C1
• InChI: InChI=1S/C34H35F6N5O2/c35-33(36,37)26-16-25(17-27(18-26)34(38,39)40)32(47)45-10-8-28(19-29(45)15-23-5-2-1-3-6-23)42-11-13-43(14-12-42)30-21-44(22-30)31(46)24-7-4-9-41-20-24/h1-7,9,16-18,20,28-30H,8,10-15,19,21-22H2/t28-,29+/m0/s1
• InChIKey: KYRCCCHGWZQDIN-URLMMPGGSA-N
• XLogP: 5.48
• TPSA: 59.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone?

The IUPAC name of [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone (CID 87733330) is [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone.

What is the SMILES notation for [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone?

The canonical SMILES for [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CC(N2CCN([C@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H](Cc4ccccc4)C3)CC2)C1.

What is the InChIKey of [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone?

The InChIKey is KYRCCCHGWZQDIN-URLMMPGGSA-N. The full InChI is InChI=1S/C34H35F6N5O2/c35-33(36,37)26-16-25(17-27(18-26)34(38,39)40)32(47)45-10-8-28(19-29(45)15-23-5-2-1-3-6-23)42-11-13-43(14-12-42)30-21-44(22-30)31(46)24-7-4-9-41-20-24/h1-7,9,16-18,20,28-30H,8,10-15,19,21-22H2/t28-,29+/m0/s1.

What are the key properties of [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone?

[3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 659.68 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 87733330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).