2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-4-formyl-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

C38H37F7N4O3 — CID 86597716

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-4-formyl-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-4-formyl-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 86597716) has the molecular formula C38H37F7N4O3 and a molecular weight of 730.73 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-4-formyl-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-4-formyl-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 86597716
• Molecular Formula: C38H37F7N4O3
• Molecular Weight: 730.73 g/mol
• Exact Mass: 730.28
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-4-formyl-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: Cc1cc(F)ccc1-c1cc(N2CCN(C=O)C[C@H]2COCc2ccccc2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C38H37F7N4O3/c1-24-14-29(39)10-11-31(24)32-18-34(49-13-12-48(23-50)20-30(49)22-52-21-25-8-6-5-7-9-25)46-19-33(32)47(4)35(51)36(2,3)26-15-27(37(40,41)42)17-28(16-26)38(43,44)45/h5-11,14-19,23,30H,12-13,20-22H2,1-4H3/t30-/m0/s1
• InChIKey: PBPCFDYWZRQYPE-PMERELPUSA-N
• XLogP: 8.04
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.73
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-4-formyl-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-4-formyl-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 86597716) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-4-formyl-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-4-formyl-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-4-formyl-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(N2CCN(C=O)C[C@H]2COCc2ccccc2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-4-formyl-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is PBPCFDYWZRQYPE-PMERELPUSA-N. The full InChI is InChI=1S/C38H37F7N4O3/c1-24-14-29(39)10-11-31(24)32-18-34(49-13-12-48(23-50)20-30(49)22-52-21-25-8-6-5-7-9-25)46-19-33(32)47(4)35(51)36(2,3)26-15-27(37(40,41)42)17-28(16-26)38(43,44)45/h5-11,14-19,23,30H,12-13,20-22H2,1-4H3/t30-/m0/s1.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-4-formyl-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-4-formyl-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 730.73 g/mol, XLogP of 8.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-4-formyl-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 86597716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).