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

C26H32F2N4O4 — CID 58576048

IUPAC3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
SMILESCOc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(F)c(F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H32F2N4O4/c1-36-25-17-21(3-5-24(25)32(34)35)29-20-8-14-31(15-9-20)26(33)10-13-30-11-6-18(7-12-30)19-2-4-22(27)23(28)16-19/h2-5,16-18,20,29H,6-15H2,1H3
InChIKeyGFVHJAHEOAANCE-UHFFFAOYSA-N
MW502.56 g/mol
LogP4.55
Rot. Bonds8

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

3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one (PubChem CID 58576048) has the molecular formula C26H32F2N4O4 and a molecular weight of 502.56 g/mol. Its IUPAC name is 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
PubChem CID58576048
Molecular FormulaC26H32F2N4O4
Molecular Weight502.56 g/mol
Exact Mass502.24
IUPAC Name3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
SMILESCOc1cc(NC2CCN(C(=O)CCN3CCC(c4ccc(F)c(F)c4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H32F2N4O4/c1-36-25-17-21(3-5-24(25)32(34)35)29-20-8-14-31(15-9-20)26(33)10-13-30-11-6-18(7-12-30)19-2-4-22(27)23(28)16-19/h2-5,16-18,20,29H,6-15H2,1H3
InChIKeyGFVHJAHEOAANCE-UHFFFAOYSA-N
XLogP4.55
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.55
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'}

Analyze 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one (CID 58576048) is 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-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-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one is 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-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one?
The InChIKey is GFVHJAHEOAANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O4/c1-36-25-17-21(3-5-24(25)32(34)35)29-20-8-14-31(15-9-20)26(33)10-13-30-11-6-18(7-12-30)19-2-4-22(27)23(28)16-19/h2-5,16-18,20,29H,6-15H2,1H3.
What are the key properties of 3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one?
3-[4-(3,4-difluorophenyl)piperidin-1-yl]-1-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one has a molecular weight of 502.56 g/mol, XLogP of 4.55, 8 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-methoxy-4-nitroanilino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).