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

C25H31F3N6O3 — CID 58576307

IUPAC3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESCc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)nc1
InChIInChI=1S/C25H31F3N6O3/c1-18-2-5-23(29-17-18)32-14-12-31(13-15-32)9-8-24(35)33-10-6-19(7-11-33)30-20-3-4-22(34(36)37)21(16-20)25(26,27)28/h2-5,16-17,19,30H,6-15H2,1H3
InChIKeyYXAFJTZDSONKOU-UHFFFAOYSA-N
MW520.56 g/mol
LogP3.93
Rot. Bonds7

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

3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (PubChem CID 58576307) has the molecular formula C25H31F3N6O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
PubChem CID58576307
Molecular FormulaC25H31F3N6O3
Molecular Weight520.56 g/mol
Exact Mass520.24
IUPAC Name3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESCc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)nc1
InChIInChI=1S/C25H31F3N6O3/c1-18-2-5-23(29-17-18)32-14-12-31(13-15-32)9-8-24(35)33-10-6-19(7-11-33)30-20-3-4-22(34(36)37)21(16-20)25(26,27)28/h2-5,16-17,19,30H,6-15H2,1H3
InChIKeyYXAFJTZDSONKOU-UHFFFAOYSA-N
XLogP3.93
TPSA94.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (CID 58576307) is 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is Cc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)nc1.
What is the InChIKey of 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The InChIKey is YXAFJTZDSONKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O3/c1-18-2-5-23(29-17-18)32-14-12-31(13-15-32)9-8-24(35)33-10-6-19(7-11-33)30-20-3-4-22(34(36)37)21(16-20)25(26,27)28/h2-5,16-17,19,30H,6-15H2,1H3.
What are the key properties of 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one has a molecular weight of 520.56 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).