4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one

C27H36F3N5O — CID 58576152

IUPAC4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
SMILESCc1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)nc1
InChIInChI=1S/C27H36F3N5O/c1-20-5-8-25(31-19-20)34-16-14-33(15-17-34)11-3-4-26(36)35-12-9-22(10-13-35)32-23-7-6-21(2)24(18-23)27(28,29)30/h5-8,18-19,22,32H,3-4,9-17H2,1-2H3
InChIKeyKSRPPUXHOQVGOD-UHFFFAOYSA-N
MW503.61 g/mol
LogP4.72
Rot. Bonds7

About 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one

4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one (PubChem CID 58576152) has the molecular formula C27H36F3N5O and a molecular weight of 503.61 g/mol. Its IUPAC name is 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
PubChem CID58576152
Molecular FormulaC27H36F3N5O
Molecular Weight503.61 g/mol
Exact Mass503.29
IUPAC Name4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
SMILESCc1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)nc1
InChIInChI=1S/C27H36F3N5O/c1-20-5-8-25(31-19-20)34-16-14-33(15-17-34)11-3-4-26(36)35-12-9-22(10-13-35)32-23-7-6-21(2)24(18-23)27(28,29)30/h5-8,18-19,22,32H,3-4,9-17H2,1-2H3
InChIKeyKSRPPUXHOQVGOD-UHFFFAOYSA-N
XLogP4.72
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one (CID 58576152) is 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one is Cc1ccc(N2CCN(CCCC(=O)N3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)nc1.
What is the InChIKey of 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one?
The InChIKey is KSRPPUXHOQVGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O/c1-20-5-8-25(31-19-20)34-16-14-33(15-17-34)11-3-4-26(36)35-12-9-22(10-13-35)32-23-7-6-21(2)24(18-23)27(28,29)30/h5-8,18-19,22,32H,3-4,9-17H2,1-2H3.
What are the key properties of 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one?
4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one has a molecular weight of 503.61 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58576152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).