2-[(2R,4S)-2-benzyl-4-[4-[1-(oxolane-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]-3,5-bis(trifluoromethyl)benzaldehyde

C34H40F6N4O3 — CID 142777301

About 2-[(2R,4S)-2-benzyl-4-[4-[1-(oxolane-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]-3,5-bis(trifluoromethyl)benzaldehyde

2-[(2R,4S)-2-benzyl-4-[4-[1-(oxolane-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]-3,5-bis(trifluoromethyl)benzaldehyde (PubChem CID 142777301) has the molecular formula C34H40F6N4O3 and a molecular weight of 666.71 g/mol. Its IUPAC name is 2-[(2R,4S)-2-benzyl-4-[4-[1-(oxolane-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]-3,5-bis(trifluoromethyl)benzaldehyde.

Molecular Properties

• Compound Name: 2-[(2R,4S)-2-benzyl-4-[4-[1-(oxolane-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]-3,5-bis(trifluoromethyl)benzaldehyde
• PubChem CID: 142777301
• Molecular Formula: C34H40F6N4O3
• Molecular Weight: 666.71 g/mol
• Exact Mass: 666.30
• IUPAC Name: 2-[(2R,4S)-2-benzyl-4-[4-[1-(oxolane-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]-3,5-bis(trifluoromethyl)benzaldehyde
• SMILES: O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1N1CC[C@H](N2CCN(C3CCN(C(=O)C4CCOC4)C3)CC2)C[C@H]1Cc1ccccc1
• InChI: InChI=1S/C34H40F6N4O3/c35-33(36,37)26-17-25(21-45)31(30(18-26)34(38,39)40)44-10-7-27(19-29(44)16-23-4-2-1-3-5-23)41-11-13-42(14-12-41)28-6-9-43(20-28)32(46)24-8-15-47-22-24/h1-5,17-18,21,24,27-29H,6-16,19-20,22H2/t24?,27-,28?,29+/m0/s1
• InChIKey: OBLSMJVVYQWTKM-IFKOFGLBSA-N
• XLogP: 5.37
• TPSA: 56.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.71
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-benzyl-4-[4-[1-(oxolane-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]-3,5-bis(trifluoromethyl)benzaldehyde?

The IUPAC name of 2-[(2R,4S)-2-benzyl-4-[4-[1-(oxolane-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]-3,5-bis(trifluoromethyl)benzaldehyde (CID 142777301) is 2-[(2R,4S)-2-benzyl-4-[4-[1-(oxolane-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]-3,5-bis(trifluoromethyl)benzaldehyde.

What is the SMILES notation for 2-[(2R,4S)-2-benzyl-4-[4-[1-(oxolane-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]-3,5-bis(trifluoromethyl)benzaldehyde?

The canonical SMILES for 2-[(2R,4S)-2-benzyl-4-[4-[1-(oxolane-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]-3,5-bis(trifluoromethyl)benzaldehyde is O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1N1CC[C@H](N2CCN(C3CCN(C(=O)C4CCOC4)C3)CC2)C[C@H]1Cc1ccccc1.

What is the InChIKey of 2-[(2R,4S)-2-benzyl-4-[4-[1-(oxolane-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]-3,5-bis(trifluoromethyl)benzaldehyde?

The InChIKey is OBLSMJVVYQWTKM-IFKOFGLBSA-N. The full InChI is InChI=1S/C34H40F6N4O3/c35-33(36,37)26-17-25(21-45)31(30(18-26)34(38,39)40)44-10-7-27(19-29(44)16-23-4-2-1-3-5-23)41-11-13-42(14-12-41)28-6-9-43(20-28)32(46)24-8-15-47-22-24/h1-5,17-18,21,24,27-29H,6-16,19-20,22H2/t24?,27-,28?,29+/m0/s1.

What are the key properties of 2-[(2R,4S)-2-benzyl-4-[4-[1-(oxolane-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]-3,5-bis(trifluoromethyl)benzaldehyde?

2-[(2R,4S)-2-benzyl-4-[4-[1-(oxolane-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]-3,5-bis(trifluoromethyl)benzaldehyde has a molecular weight of 666.71 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S)-2-benzyl-4-[4-[1-(oxolane-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]-3,5-bis(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 142777301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).