CID 177335203

C20H19BFN3O2 — CID 177335203

IUPAC—
SMILES[B]c1ccc(C(C(=O)OC)N2CCN(c3ccc(C#N)cc3F)CC2)cc1
InChIInChI=1S/C20H19BFN3O2/c1-27-20(26)19(15-3-5-16(21)6-4-15)25-10-8-24(9-11-25)18-7-2-14(13-23)12-17(18)22/h2-7,12,19H,8-11H2,1H3
InChIKeyWOCDARGALRMGLO-UHFFFAOYSA-N
MW363.20 g/mol
LogP1.53
Rot. Bonds4

About CID 177335203

CID 177335203 (PubChem CID 177335203) has the molecular formula C20H19BFN3O2 and a molecular weight of 363.20 g/mol.

Molecular Properties

Compound NameCID 177335203
PubChem CID177335203
Molecular FormulaC20H19BFN3O2
Molecular Weight363.20 g/mol
Exact Mass363.16
IUPAC Name—
SMILES[B]c1ccc(C(C(=O)OC)N2CCN(c3ccc(C#N)cc3F)CC2)cc1
InChIInChI=1S/C20H19BFN3O2/c1-27-20(26)19(15-3-5-16(21)6-4-15)25-10-8-24(9-11-25)18-7-2-14(13-23)12-17(18)22/h2-7,12,19H,8-11H2,1H3
InChIKeyWOCDARGALRMGLO-UHFFFAOYSA-N
XLogP1.53
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69305104
3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981
3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile
CID 124887702
methyl 2-(4-chlorophenyl)-2-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]acetate
CID 42958835
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
CID 58870692
2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate
CID 86797298
methyl (2S)-2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate
CID 7327391
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
CID 56800733
methyl 2-(4-chlorophenyl)-2-[4-[3-(4-cyanophenyl)propanoyl]piperazin-1-yl]acetate
CID 46431367

Frequently Asked Questions

What is the IUPAC name of CID 177335203?
The IUPAC name of CID 177335203 (CID 177335203) is not available.
What is the SMILES notation for CID 177335203?
The canonical SMILES for CID 177335203 is [B]c1ccc(C(C(=O)OC)N2CCN(c3ccc(C#N)cc3F)CC2)cc1.
What is the InChIKey of CID 177335203?
The InChIKey is WOCDARGALRMGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BFN3O2/c1-27-20(26)19(15-3-5-16(21)6-4-15)25-10-8-24(9-11-25)18-7-2-14(13-23)12-17(18)22/h2-7,12,19H,8-11H2,1H3.
What are the key properties of CID 177335203?
CID 177335203 has a molecular weight of 363.20 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177335203 is sourced from PubChem (CID 177335203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).