3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one

C28H36F3N3O — CID 58576628

IUPAC3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESCc1ccc(C2CCN(CCC(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H36F3N3O/c1-20-3-6-22(7-4-20)23-9-14-33(15-10-23)16-13-27(35)34-17-11-24(12-18-34)32-25-8-5-21(2)26(19-25)28(29,30)31/h3-8,19,23-24,32H,9-18H2,1-2H3
InChIKeyYFXMOLDUVUJUQD-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.99
Rot. Bonds6

About 3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one

3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (PubChem CID 58576628) has the molecular formula C28H36F3N3O and a molecular weight of 487.61 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
PubChem CID58576628
Molecular FormulaC28H36F3N3O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC Name3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESCc1ccc(C2CCN(CCC(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H36F3N3O/c1-20-3-6-22(7-4-20)23-9-14-33(15-10-23)16-13-27(35)34-17-11-24(12-18-34)32-25-8-5-21(2)26(19-25)28(29,30)31/h3-8,19,23-24,32H,9-18H2,1-2H3
InChIKeyYFXMOLDUVUJUQD-UHFFFAOYSA-N
XLogP5.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (CID 58576628) is 3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is Cc1ccc(C2CCN(CCC(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The InChIKey is YFXMOLDUVUJUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O/c1-20-3-6-22(7-4-20)23-9-14-33(15-10-23)16-13-27(35)34-17-11-24(12-18-34)32-25-8-5-21(2)26(19-25)28(29,30)31/h3-8,19,23-24,32H,9-18H2,1-2H3.
What are the key properties of 3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one has a molecular weight of 487.61 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)piperidin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).