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

C28H38F3N5O — CID 58575981

IUPAC3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H38F3N5O/c1-27(2,3)21-4-6-24(7-5-21)35-18-16-34(17-19-35)13-11-26(37)36-14-9-22(10-15-36)33-23-8-12-32-25(20-23)28(29,30)31/h4-8,12,20,22H,9-11,13-19H2,1-3H3,(H,32,33)
InChIKeyVMOFGLWDCGTRQC-UHFFFAOYSA-N
MW517.64 g/mol
LogP5.01
Rot. Bonds6

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

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one (PubChem CID 58575981) 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-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
PubChem CID58575981
Molecular FormulaC28H38F3N5O
Molecular Weight517.64 g/mol
Exact Mass517.30
IUPAC Name3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H38F3N5O/c1-27(2,3)21-4-6-24(7-5-21)35-18-16-34(17-19-35)13-11-26(37)36-14-9-22(10-15-36)33-23-8-12-32-25(20-23)28(29,30)31/h4-8,12,20,22H,9-11,13-19H2,1-3H3,(H,32,33)
InChIKeyVMOFGLWDCGTRQC-UHFFFAOYSA-N
XLogP5.01
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane
CID 158603862
3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58577107
3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58576736
methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 157349603
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one
CID 58576408
4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 58576445
3-[5-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane
CID 157149117
methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 161081396
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-(4-tert-butylphenyl)piperazin-1-yl]butan-1-one
CID 144994247
N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 91015942
1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 91119590
3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58577188

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one (CID 58575981) is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one is CC(C)(C)c1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccnc(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is VMOFGLWDCGTRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N5O/c1-27(2,3)21-4-6-24(7-5-21)35-18-16-34(17-19-35)13-11-26(37)36-14-9-22(10-15-36)33-23-8-12-32-25(20-23)28(29,30)31/h4-8,12,20,22H,9-11,13-19H2,1-3H3,(H,32,33).
What are the key properties of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one?
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-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-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58575981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).