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

C32H36F6N4O2 — CID 87732689

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

[3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone (PubChem CID 87732689) has the molecular formula C32H36F6N4O2 and a molecular weight of 622.65 g/mol. Its IUPAC name is [3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone
• PubChem CID: 87732689
• Molecular Formula: C32H36F6N4O2
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.27
• IUPAC Name: [3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone
• SMILES: O=C(C1CC1)N1CC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H](Cc4ccccc4)C3)CC2)C1
• InChI: InChI=1S/C32H36F6N4O2/c33-31(34,35)24-15-23(16-25(17-24)32(36,37)38)30(44)42-9-8-26(18-27(42)14-21-4-2-1-3-5-21)39-10-12-40(13-11-39)28-19-41(20-28)29(43)22-6-7-22/h1-5,15-17,22,26-28H,6-14,18-20H2/t26?,27-/m1/s1
• InChIKey: KFWHKHDYUBHHON-SSYAZFEXSA-N
• XLogP: 5.18
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone (CID 87732689) is [3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone.

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

The canonical SMILES for [3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC(N2CCN(C3CCN(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)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone?

The InChIKey is KFWHKHDYUBHHON-SSYAZFEXSA-N. The full InChI is InChI=1S/C32H36F6N4O2/c33-31(34,35)24-15-23(16-25(17-24)32(36,37)38)30(44)42-9-8-26(18-27(42)14-21-4-2-1-3-5-21)39-10-12-40(13-11-39)28-19-41(20-28)29(43)22-6-7-22/h1-5,15-17,22,26-28H,6-14,18-20H2/t26?,27-/m1/s1.

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

[3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone has a molecular weight of 622.65 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 87732689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).