[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone

C19H20FIN2O2 — CID 31792217

IUPAC[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C19H20FIN2O2/c1-25-18-7-4-16(20)12-15(18)13-22-8-10-23(11-9-22)19(24)14-2-5-17(21)6-3-14/h2-7,12H,8-11,13H2,1H3
InChIKeyWTAPOFIZAHRGHI-UHFFFAOYSA-N
MW454.28 g/mol
LogP3.40
Rot. Bonds4

About [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone

[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone (PubChem CID 31792217) has the molecular formula C19H20FIN2O2 and a molecular weight of 454.28 g/mol. Its IUPAC name is [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone
PubChem CID31792217
Molecular FormulaC19H20FIN2O2
Molecular Weight454.28 g/mol
Exact Mass454.06
IUPAC Name[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C19H20FIN2O2/c1-25-18-7-4-16(20)12-15(18)13-22-8-10-23(11-9-22)19(24)14-2-5-17(21)6-3-14/h2-7,12H,8-11,13H2,1H3
InChIKeyWTAPOFIZAHRGHI-UHFFFAOYSA-N
XLogP3.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
(4-cyclopentyloxy-3-methoxyphenyl)-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 112835119
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 122147175
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 119833164
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
(3,4-dimethylphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398984
(4-methoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 704389
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754
(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17385004
(4-bromophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23824420

Frequently Asked Questions

What is the IUPAC name of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone?
The IUPAC name of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone (CID 31792217) is [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone is COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(I)cc2)CC1.
What is the InChIKey of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone?
The InChIKey is WTAPOFIZAHRGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FIN2O2/c1-25-18-7-4-16(20)12-15(18)13-22-8-10-23(11-9-22)19(24)14-2-5-17(21)6-3-14/h2-7,12H,8-11,13H2,1H3.
What are the key properties of [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone?
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone has a molecular weight of 454.28 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone is sourced from PubChem (CID 31792217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).