3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one

C29H38F2N4O4 — CID 58576708

IUPAC3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one
SMILESCC(C)COc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(F)c(F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C29H38F2N4O4/c1-20(2)19-39-28-18-24(4-6-27(28)35(37)38)32-23-9-15-34(16-10-23)29(36)11-14-33-12-7-21(8-13-33)22-3-5-25(30)26(31)17-22/h3-6,17-18,20-21,23,32H,7-16,19H2,1-2H3
InChIKeyRGMMJVRILNEISV-UHFFFAOYSA-N
MW544.64 g/mol
LogP5.58
Rot. Bonds10

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

3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one (PubChem CID 58576708) has the molecular formula C29H38F2N4O4 and a molecular weight of 544.64 g/mol. Its IUPAC name is 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one
PubChem CID58576708
Molecular FormulaC29H38F2N4O4
Molecular Weight544.64 g/mol
Exact Mass544.29
IUPAC Name3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one
SMILESCC(C)COc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(F)c(F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C29H38F2N4O4/c1-20(2)19-39-28-18-24(4-6-27(28)35(37)38)32-23-9-15-34(16-10-23)29(36)11-14-33-12-7-21(8-13-33)22-3-5-25(30)26(31)17-22/h3-6,17-18,20-21,23,32H,7-16,19H2,1-2H3
InChIKeyRGMMJVRILNEISV-UHFFFAOYSA-N
XLogP5.58
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 55.58
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 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one (CID 58576708) is 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one is CC(C)COc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(F)c(F)c4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one?
The InChIKey is RGMMJVRILNEISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N4O4/c1-20(2)19-39-28-18-24(4-6-27(28)35(37)38)32-23-9-15-34(16-10-23)29(36)11-14-33-12-7-21(8-13-33)22-3-5-25(30)26(31)17-22/h3-6,17-18,20-21,23,32H,7-16,19H2,1-2H3.
What are the key properties of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one?
3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one has a molecular weight of 544.64 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).