N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide

C32H41F6N5O2S — CID 142892674

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide (PubChem CID 142892674) has the molecular formula C32H41F6N5O2S and a molecular weight of 673.77 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide
• PubChem CID: 142892674
• Molecular Formula: C32H41F6N5O2S
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.29
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide
• SMILES: CC(CCN1CCC(c2ccccc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CN(C)C.O=CNc1nccs1
• InChI: InChI=1S/C25H28F6N2O.C4H4N2OS.C3H9N/c1-17(7-10-33-11-8-20(9-12-33)19-5-3-2-4-6-19)23(34)32-16-18-13-21(24(26,27)28)15-22(14-18)25(29,30)31;7-3-6-4-5-1-2-8-4;1-4(2)3/h2-6,13-15,17,20H,7-12,16H2,1H3,(H,32,34);1-3H,(H,5,6,7);1-3H3
• InChIKey: HCBRVAOWFNGVCR-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
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 N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide (CID 142892674) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide is CC(CCN1CCC(c2ccccc2)CC1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CN(C)C.O=CNc1nccs1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide?

The InChIKey is HCBRVAOWFNGVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N2O.C4H4N2OS.C3H9N/c1-17(7-10-33-11-8-20(9-12-33)19-5-3-2-4-6-19)23(34)32-16-18-13-21(24(26,27)28)15-22(14-18)25(29,30)31;7-3-6-4-5-1-2-8-4;1-4(2)3/h2-6,13-15,17,20H,7-12,16H2,1H3,(H,32,34);1-3H,(H,5,6,7);1-3H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide has a molecular weight of 673.77 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-4-(4-phenylpiperidin-1-yl)butanamide;N,N-dimethylmethanamine;N-(1,3-thiazol-2-yl)formamide is sourced from PubChem (CID 142892674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).