N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide

C31H34F6N2O — CID 142892683

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide (PubChem CID 142892683) has the molecular formula C31H34F6N2O and a molecular weight of 564.61 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide
• PubChem CID: 142892683
• Molecular Formula: C31H34F6N2O
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.26
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide
• SMILES: C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2=CCC2)CC[C@H]1/C=C\c1ccccc1
• InChI: InChI=1S/C31H34F6N2O/c1-21-20-39(14-12-24(21)11-10-22-6-3-2-4-7-22)15-13-28(25-8-5-9-25)29(40)38-19-23-16-26(30(32,33)34)18-27(17-23)31(35,36)37/h2-4,6-8,10-11,16-18,21,24,28H,5,9,12-15,19-20H2,1H3,(H,38,40)/b11-10-/t21-,24+,28?/m0/s1
• InChIKey: SAGUHVGPDUBLIJ-GPTVYSOGSA-N
• XLogP: 7.74
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide (CID 142892683) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide is C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2=CCC2)CC[C@H]1/C=C\c1ccccc1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide?

The InChIKey is SAGUHVGPDUBLIJ-GPTVYSOGSA-N. The full InChI is InChI=1S/C31H34F6N2O/c1-21-20-39(14-12-24(21)11-10-22-6-3-2-4-7-22)15-13-28(25-8-5-9-25)29(40)38-19-23-16-26(30(32,33)34)18-27(17-23)31(35,36)37/h2-4,6-8,10-11,16-18,21,24,28H,5,9,12-15,19-20H2,1H3,(H,38,40)/b11-10-/t21-,24+,28?/m0/s1.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide has a molecular weight of 564.61 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(cyclobuten-1-yl)-4-[(3R,4S)-3-methyl-4-[(Z)-2-phenylethenyl]piperidin-1-yl]butanamide is sourced from PubChem (CID 142892683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).