[(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C34H39F6N5O5S — CID 143604055

About [(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 143604055) has the molecular formula C34H39F6N5O5S and a molecular weight of 743.77 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• PubChem CID: 143604055
• Molecular Formula: C34H39F6N5O5S
• Molecular Weight: 743.77 g/mol
• Exact Mass: 743.26
• IUPAC Name: [(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• SMILES: CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2NC(O)COC)CC1
• InChI: InChI=1S/C34H39F6N5O5S/c1-3-7-27-32(50-22-18-28(51-21-22)34(38,39)40,11-6-13-45(27)30(47)23-19-41-12-10-24(23)33(35,36)37)31(48)44-16-14-43(15-17-44)26-9-5-4-8-25(26)42-29(46)20-49-2/h4-5,8-10,12,18-19,21,27,29,42,46H,3,6-7,11,13-17,20H2,1-2H3/t27-,29?,32+/m1/s1
• InChIKey: ZJKWMZRLKOCBDO-BYNYVAOZSA-N
• XLogP: 6.13
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.77
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The IUPAC name of [(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 143604055) is [(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

What is the SMILES notation for [(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The canonical SMILES for [(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2NC(O)COC)CC1.

What is the InChIKey of [(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The InChIKey is ZJKWMZRLKOCBDO-BYNYVAOZSA-N. The full InChI is InChI=1S/C34H39F6N5O5S/c1-3-7-27-32(50-22-18-28(51-21-22)34(38,39)40,11-6-13-45(27)30(47)23-19-41-12-10-24(23)33(35,36)37)31(48)44-16-14-43(15-17-44)26-9-5-4-8-25(26)42-29(46)20-49-2/h4-5,8-10,12,18-19,21,27,29,42,46H,3,6-7,11,13-17,20H2,1-2H3/t27-,29?,32+/m1/s1.

What are the key properties of [(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

[(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 743.77 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 143604055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).