4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile

C23H19ClF2N2O4 — CID 147859417

IUPAC4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile
SMILESN#CC1(COc2ccc(F)cc2Cl)CCN(C(=O)c2cc3c(cc2F)OCC(=O)C3)CC1
InChIInChI=1S/C23H19ClF2N2O4/c24-18-9-15(25)1-2-20(18)32-13-23(12-27)3-5-28(6-4-23)22(30)17-8-14-7-16(29)11-31-21(14)10-19(17)26/h1-2,8-10H,3-7,11,13H2
InChIKeyHWJOJRVENVEFCE-UHFFFAOYSA-N
MW460.86 g/mol
LogP3.95
Rot. Bonds4

About 4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile

4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile (PubChem CID 147859417) has the molecular formula C23H19ClF2N2O4 and a molecular weight of 460.86 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile
PubChem CID147859417
Molecular FormulaC23H19ClF2N2O4
Molecular Weight460.86 g/mol
Exact Mass460.10
IUPAC Name4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile
SMILESN#CC1(COc2ccc(F)cc2Cl)CCN(C(=O)c2cc3c(cc2F)OCC(=O)C3)CC1
InChIInChI=1S/C23H19ClF2N2O4/c24-18-9-15(25)1-2-20(18)32-13-23(12-27)3-5-28(6-4-23)22(30)17-8-14-7-16(29)11-31-21(14)10-19(17)26/h1-2,8-10H,3-7,11,13H2
InChIKeyHWJOJRVENVEFCE-UHFFFAOYSA-N
XLogP3.95
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.86
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226515
2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile
CID 147938992
6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226276
6-[3-[(2-chloro-4-methoxyphenyl)methoxy]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
CID 159877431
6-[3-[1-(4-chloro-2-fluorophenoxy)-2-methoxyethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
CID 159341680
7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
CID 159963140
6-[3-[[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
CID 160770811
7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
CID 158478256
7-fluoro-6-[3-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
CID 149273395
6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
CID 146818564
7-fluoro-6-[3-(phenylmethoxymethyl)azetidine-1-carbonyl]-4H-chromen-3-one
CID 158467768
2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
CID 146811975

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile?
The IUPAC name of 4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile (CID 147859417) is 4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile is N#CC1(COc2ccc(F)cc2Cl)CCN(C(=O)c2cc3c(cc2F)OCC(=O)C3)CC1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile?
The InChIKey is HWJOJRVENVEFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O4/c24-18-9-15(25)1-2-20(18)32-13-23(12-27)3-5-28(6-4-23)22(30)17-8-14-7-16(29)11-31-21(14)10-19(17)26/h1-2,8-10H,3-7,11,13H2.
What are the key properties of 4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile?
4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile has a molecular weight of 460.86 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile is sourced from PubChem (CID 147859417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).