3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one

C28H40F3N5O — CID 91451051

IUPAC3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(N2CCN(CCC(=O)N3CCC(NC4CC=C(C(F)(F)F)C=N4)CC3)CC2)cc1
InChIInChI=1S/C28H40F3N5O/c1-27(2,3)21-4-7-24(8-5-21)35-18-16-34(17-19-35)13-12-26(37)36-14-10-23(11-15-36)33-25-9-6-22(20-32-25)28(29,30)31/h4-8,20,23,25,33H,9-19H2,1-3H3
InChIKeyWKVZMOQCHKDSKY-UHFFFAOYSA-N
MW519.66 g/mol
LogP4.37
Rot. Bonds6

About 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one (PubChem CID 91451051) has the molecular formula C28H40F3N5O and a molecular weight of 519.66 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one
PubChem CID91451051
Molecular FormulaC28H40F3N5O
Molecular Weight519.66 g/mol
Exact Mass519.32
IUPAC Name3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(N2CCN(CCC(=O)N3CCC(NC4CC=C(C(F)(F)F)C=N4)CC3)CC2)cc1
InChIInChI=1S/C28H40F3N5O/c1-27(2,3)21-4-7-24(8-5-21)35-18-16-34(17-19-35)13-12-26(37)36-14-10-23(11-15-36)33-25-9-6-22(20-32-25)28(29,30)31/h4-8,20,23,25,33H,9-19H2,1-3H3
InChIKeyWKVZMOQCHKDSKY-UHFFFAOYSA-N
XLogP4.37
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one (CID 91451051) is 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one is CC(C)(C)c1ccc(N2CCN(CCC(=O)N3CCC(NC4CC=C(C(F)(F)F)C=N4)CC3)CC2)cc1.
What is the InChIKey of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is WKVZMOQCHKDSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N5O/c1-27(2,3)21-4-7-24(8-5-21)35-18-16-34(17-19-35)13-12-26(37)36-14-10-23(11-15-36)33-25-9-6-22(20-32-25)28(29,30)31/h4-8,20,23,25,33H,9-19H2,1-3H3.
What are the key properties of 3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one?
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 519.66 g/mol, XLogP of 4.37, 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-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 91451051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).