N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide

C27H29F6N3O — CID 142892638

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide (PubChem CID 142892638) has the molecular formula C27H29F6N3O and a molecular weight of 525.54 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide
• PubChem CID: 142892638
• Molecular Formula: C27H29F6N3O
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.22
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide
• SMILES: C=NC(=C)C(CCN1CCC(c2ccccc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H29F6N3O/c1-18(34-2)24(10-13-36-11-8-21(9-12-36)20-6-4-3-5-7-20)25(37)35-17-19-14-22(26(28,29)30)16-23(15-19)27(31,32)33/h3-7,14-16,21,24H,1-2,8-13,17H2,(H,35,37)
• InChIKey: LBLVQHIAURNQSP-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide (CID 142892638) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide is C=NC(=C)C(CCN1CCC(c2ccccc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide?

The InChIKey is LBLVQHIAURNQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N3O/c1-18(34-2)24(10-13-36-11-8-21(9-12-36)20-6-4-3-5-7-20)25(37)35-17-19-14-22(26(28,29)30)16-23(15-19)27(31,32)33/h3-7,14-16,21,24H,1-2,8-13,17H2,(H,35,37).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide has a molecular weight of 525.54 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide is sourced from PubChem (CID 142892638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).