3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one

C28H38F3N5O — CID 70644794

About 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one (PubChem CID 70644794) has the molecular formula C28H38F3N5O and a molecular weight of 517.64 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one
• PubChem CID: 70644794
• Molecular Formula: C28H38F3N5O
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.30
• IUPAC Name: 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one
• SMILES: CC(C)(C)c1ccc(N2CCN(CCC(=O)N3CCC[C@H](Nc4cncc(C(F)(F)F)c4)C3)CC2)cc1
• InChI: InChI=1S/C28H38F3N5O/c1-27(2,3)21-6-8-25(9-7-21)35-15-13-34(14-16-35)12-10-26(37)36-11-4-5-23(20-36)33-24-17-22(18-32-19-24)28(29,30)31/h6-9,17-19,23,33H,4-5,10-16,20H2,1-3H3/t23-/m0/s1
• InChIKey: JGHBPJYKLUJVGL-QHCPKHFHSA-N
• XLogP: 5.01
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one (CID 70644794) is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one is CC(C)(C)c1ccc(N2CCN(CCC(=O)N3CCC[C@H](Nc4cncc(C(F)(F)F)c4)C3)CC2)cc1.

What is the InChIKey of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one?

The InChIKey is JGHBPJYKLUJVGL-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H38F3N5O/c1-27(2,3)21-6-8-25(9-7-21)35-15-13-34(14-16-35)12-10-26(37)36-11-4-5-23(20-36)33-24-17-22(18-32-19-24)28(29,30)31/h6-9,17-19,23,33H,4-5,10-16,20H2,1-3H3/t23-/m0/s1.

What are the key properties of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one?

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 517.64 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[(3S)-3-[[5-(trifluoromethyl)-3-pyridinyl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70644794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).