2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile

C23H21ClFN3O2 — CID 123783814

IUPAC2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile
SMILES[C-]#[N+]c1cc(CCC2(O)CCN(C(=O)Cc3ccc(C#N)c(Cl)c3)CC2)ccc1F
InChIInChI=1S/C23H21ClFN3O2/c1-27-21-13-16(3-5-20(21)25)6-7-23(30)8-10-28(11-9-23)22(29)14-17-2-4-18(15-26)19(24)12-17/h2-5,12-13,30H,6-11,14H2
InChIKeyTWDVDYQKSGHYAE-UHFFFAOYSA-N
MW425.89 g/mol
LogP4.43
Rot. Bonds5

About 2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile

2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile (PubChem CID 123783814) has the molecular formula C23H21ClFN3O2 and a molecular weight of 425.89 g/mol. Its IUPAC name is 2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile
PubChem CID123783814
Molecular FormulaC23H21ClFN3O2
Molecular Weight425.89 g/mol
Exact Mass425.13
IUPAC Name2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile
SMILES[C-]#[N+]c1cc(CCC2(O)CCN(C(=O)Cc3ccc(C#N)c(Cl)c3)CC2)ccc1F
InChIInChI=1S/C23H21ClFN3O2/c1-27-21-13-16(3-5-20(21)25)6-7-23(30)8-10-28(11-9-23)22(29)14-17-2-4-18(15-26)19(24)12-17/h2-5,12-13,30H,6-11,14H2
InChIKeyTWDVDYQKSGHYAE-UHFFFAOYSA-N
XLogP4.43
TPSA68.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 163390542
2-fluoro-5-[2-(4-hydroxypiperidin-1-ium-4-yl)ethyl]benzonitrile chloride
CID 86730457
2-chloro-4-[2-[(2S,3S)-2-[(2,5-dichlorophenyl)methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-2-yl]ethyl]benzonitrile
CID 143704050
1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 123970348
N-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 37405535
[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid
CID 89444996
2-(3,4-dichlorophenyl)-1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
CID 133128631
[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-[diazenyl(methanimidoyl)amino]phenyl]acetyl]piperidin-4-yl] acetate
CID 122525707
1-[2-(3,4-difluorophenyl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 120512865
1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 120528184
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile (CID 123783814) is 2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile is [C-]#[N+]c1cc(CCC2(O)CCN(C(=O)Cc3ccc(C#N)c(Cl)c3)CC2)ccc1F.
What is the InChIKey of 2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile?
The InChIKey is TWDVDYQKSGHYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O2/c1-27-21-13-16(3-5-20(21)25)6-7-23(30)8-10-28(11-9-23)22(29)14-17-2-4-18(15-26)19(24)12-17/h2-5,12-13,30H,6-11,14H2.
What are the key properties of 2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile?
2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile has a molecular weight of 425.89 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[4-[2-(4-fluoro-3-isocyanophenyl)ethyl]-4-hydroxypiperidin-1-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 123783814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).