1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-en-1-one

About 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-en-1-one

1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-en-1-one (PubChem CID 77275122) has the molecular formula C41H39F2N3O4 and a molecular weight of 675.78 g/mol. Its IUPAC name is 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name	1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-en-1-one
PubChem CID	77275122
Molecular Formula	C41H39F2N3O4
Molecular Weight	675.78 g/mol
Exact Mass	675.29
IUPAC Name	1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-en-1-one
SMILES	Cc1cc(Oc2ccc(OCc3cccc(F)c3)cn2)ccc1C=CC(=O)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1
InChI	InChI=1S/C41H39F2N3O4/c1-30-25-38(50-40-17-16-39(27-44-40)49-29-33-3-2-4-36(43)26-33)13-9-34(30)10-18-41(47)46-22-20-45(21-23-46)28-32-7-5-31(6-8-32)19-24-48-37-14-11-35(42)12-15-37/h2-18,25-27H,19-24,28-29H2,1H3
InChIKey	DCSZJRQKJJXPMZ-UHFFFAOYSA-N
XLogP	8.02
TPSA	64.13 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-en-1-one (CID 77275122) is 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-en-1-one is Cc1cc(Oc2ccc(OCc3cccc(F)c3)cn2)ccc1C=CC(=O)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1.

What is the InChIKey of 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-en-1-one?

The InChIKey is DCSZJRQKJJXPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F2N3O4/c1-30-25-38(50-40-17-16-39(27-44-40)49-29-33-3-2-4-36(43)26-33)13-9-34(30)10-18-41(47)46-22-20-45(21-23-46)28-32-7-5-31(6-8-32)19-24-48-37-14-11-35(42)12-15-37/h2-18,25-27H,19-24,28-29H2,1H3.

What are the key properties of 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-en-1-one?

1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-en-1-one has a molecular weight of 675.78 g/mol, XLogP of 8.02, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(3-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 77275122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).