1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one

C30H39F3N4O4 — CID 70644965

IUPAC1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
SMILESCC(C)COc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C30H39F3N4O4/c1-21(2)20-41-28-19-26(7-8-27(28)37(39)40)34-25-11-17-36(18-12-25)29(38)13-16-35-14-9-23(10-15-35)22-3-5-24(6-4-22)30(31,32)33/h3-8,19,21,23,25,34H,9-18,20H2,1-2H3
InChIKeyWTPLORXISWHDLL-UHFFFAOYSA-N
MW576.66 g/mol
LogP6.32
Rot. Bonds10

About 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one

1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one (PubChem CID 70644965) has the molecular formula C30H39F3N4O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
PubChem CID70644965
Molecular FormulaC30H39F3N4O4
Molecular Weight576.66 g/mol
Exact Mass576.29
IUPAC Name1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
SMILESCC(C)COc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C30H39F3N4O4/c1-21(2)20-41-28-19-26(7-8-27(28)37(39)40)34-25-11-17-36(18-12-25)29(38)13-16-35-14-9-23(10-15-35)22-3-5-24(6-4-22)30(31,32)33/h3-8,19,21,23,25,34H,9-18,20H2,1-2H3
InChIKeyWTPLORXISWHDLL-UHFFFAOYSA-N
XLogP6.32
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one (CID 70644965) is 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one is CC(C)COc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
The InChIKey is WTPLORXISWHDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N4O4/c1-21(2)20-41-28-19-26(7-8-27(28)37(39)40)34-25-11-17-36(18-12-25)29(38)13-16-35-14-9-23(10-15-35)22-3-5-24(6-4-22)30(31,32)33/h3-8,19,21,23,25,34H,9-18,20H2,1-2H3.
What are the key properties of 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one?
1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one has a molecular weight of 576.66 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70644965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).