[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C36H41F6N5O4 — CID 59648137

About [(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59648137) has the molecular formula C36H41F6N5O4 and a molecular weight of 721.74 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• PubChem CID: 59648137
• Molecular Formula: C36H41F6N5O4
• Molecular Weight: 721.74 g/mol
• Exact Mass: 721.31
• IUPAC Name: [(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• SMILES: CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1
• InChI: InChI=1S/C36H41F6N5O4/c1-3-7-31-34(44-26-12-10-25(11-13-26)35(37,38)39,15-6-17-47(31)32(48)27-24-43-16-14-28(27)36(40,41)42)33(49)46-20-18-45(19-21-46)29-8-4-5-9-30(29)51-23-22-50-2/h4-5,8-14,16,24,31,44H,3,6-7,15,17-23H2,1-2H3/t31-,34+/m1/s1
• InChIKey: GRJQGIMLEIHPAJ-FJQKOURKSA-N
• XLogP: 6.75
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.74
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The IUPAC name of [(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 59648137) is [(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

What is the SMILES notation for [(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The canonical SMILES for [(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1.

What is the InChIKey of [(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The InChIKey is GRJQGIMLEIHPAJ-FJQKOURKSA-N. The full InChI is InChI=1S/C36H41F6N5O4/c1-3-7-31-34(44-26-12-10-25(11-13-26)35(37,38)39,15-6-17-47(31)32(48)27-24-43-16-14-28(27)36(40,41)42)33(49)46-20-18-45(19-21-46)29-8-4-5-9-30(29)51-23-22-50-2/h4-5,8-14,16,24,31,44H,3,6-7,15,17-23H2,1-2H3/t31-,34+/m1/s1.

What are the key properties of [(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 721.74 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59648137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).