3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one

C29H39F3N4O — CID 58577107

IUPAC3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(N2CCC(CCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H39F3N4O/c1-28(2,3)22-5-7-25(8-6-22)35-16-11-21(12-17-35)4-9-27(37)36-18-13-23(14-19-36)34-24-10-15-33-26(20-24)29(30,31)32/h5-8,10,15,20-21,23H,4,9,11-14,16-19H2,1-3H3,(H,33,34)
InChIKeyKNKGXSMMJVTJKL-UHFFFAOYSA-N
MW516.65 g/mol
LogP6.50
Rot. Bonds6

About 3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one

3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one (PubChem CID 58577107) has the molecular formula C29H39F3N4O and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
PubChem CID58577107
Molecular FormulaC29H39F3N4O
Molecular Weight516.65 g/mol
Exact Mass516.31
IUPAC Name3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(N2CCC(CCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H39F3N4O/c1-28(2,3)22-5-7-25(8-6-22)35-16-11-21(12-17-35)4-9-27(37)36-18-13-23(14-19-36)34-24-10-15-33-26(20-24)29(30,31)32/h5-8,10,15,20-21,23H,4,9,11-14,16-19H2,1-3H3,(H,33,34)
InChIKeyKNKGXSMMJVTJKL-UHFFFAOYSA-N
XLogP6.50
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one (CID 58577107) is 3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one is CC(C)(C)c1ccc(N2CCC(CCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is KNKGXSMMJVTJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N4O/c1-28(2,3)22-5-7-25(8-6-22)35-16-11-21(12-17-35)4-9-27(37)36-18-13-23(14-19-36)34-24-10-15-33-26(20-24)29(30,31)32/h5-8,10,15,20-21,23H,4,9,11-14,16-19H2,1-3H3,(H,33,34).
What are the key properties of 3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?
3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 516.65 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58577107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).