3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one

C25H30ClFN4O5 — CID 58576921

IUPAC3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one
SMILESCOc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)cc4F)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H30ClFN4O5/c1-35-24-17-20(3-5-23(24)31(33)34)36-19-6-10-30(11-7-19)25(32)8-9-28-12-14-29(15-13-28)22-4-2-18(26)16-21(22)27/h2-5,16-17,19H,6-15H2,1H3
InChIKeyDTGZSIYDXDQUOC-UHFFFAOYSA-N
MW520.99 g/mol
LogP3.98
Rot. Bonds8

About 3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one

3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one (PubChem CID 58576921) has the molecular formula C25H30ClFN4O5 and a molecular weight of 520.99 g/mol. Its IUPAC name is 3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one
PubChem CID58576921
Molecular FormulaC25H30ClFN4O5
Molecular Weight520.99 g/mol
Exact Mass520.19
IUPAC Name3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one
SMILESCOc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)cc4F)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H30ClFN4O5/c1-35-24-17-20(3-5-23(24)31(33)34)36-19-6-10-30(11-7-19)25(32)8-9-28-12-14-29(15-13-28)22-4-2-18(26)16-21(22)27/h2-5,16-17,19H,6-15H2,1H3
InChIKeyDTGZSIYDXDQUOC-UHFFFAOYSA-N
XLogP3.98
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.99
LogP ≤ 53.98
H-Bond Donors ≤ 50
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-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one (CID 58576921) is 3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one is COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)cc4F)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?
The InChIKey is DTGZSIYDXDQUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN4O5/c1-35-24-17-20(3-5-23(24)31(33)34)36-19-6-10-30(11-7-19)25(32)8-9-28-12-14-29(15-13-28)22-4-2-18(26)16-21(22)27/h2-5,16-17,19H,6-15H2,1H3.
What are the key properties of 3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one?
3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one has a molecular weight of 520.99 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).