CID 178083953

C24H17BF3N3O3 — CID 178083953

IUPAC—
SMILES[B]c1ccc(CC(F)(F)F)cc1NC(=O)c1cccc2cc(Oc3cc(CO)ncn3)ccc12
InChIInChI=1S/C24H17BF3N3O3/c25-20-7-4-14(11-24(26,27)28)8-21(20)31-23(33)19-3-1-2-15-9-17(5-6-18(15)19)34-22-10-16(12-32)29-13-30-22/h1-10,13,32H,11-12H2,(H,31,33)
InChIKeyJSXQOBVPICERDY-UHFFFAOYSA-N
MW463.22 g/mol
LogP4.07
Rot. Bonds6

About CID 178083953

CID 178083953 (PubChem CID 178083953) has the molecular formula C24H17BF3N3O3 and a molecular weight of 463.22 g/mol.

Molecular Properties

Compound NameCID 178083953
PubChem CID178083953
Molecular FormulaC24H17BF3N3O3
Molecular Weight463.22 g/mol
Exact Mass463.13
IUPAC Name—
SMILES[B]c1ccc(CC(F)(F)F)cc1NC(=O)c1cccc2cc(Oc3cc(CO)ncn3)ccc12
InChIInChI=1S/C24H17BF3N3O3/c25-20-7-4-14(11-24(26,27)28)8-21(20)31-23(33)19-3-1-2-15-9-17(5-6-18(15)19)34-22-10-16(12-32)29-13-30-22/h1-10,13,32H,11-12H2,(H,31,33)
InChIKeyJSXQOBVPICERDY-UHFFFAOYSA-N
XLogP4.07
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.22
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 178083953 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-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethoxy)phenyl]naphthalene-1-carboxamide
CID 23653451
N-(4-tert-butylphenyl)-6-[6-(hydroxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 23653203
N-[2-(3-tert-butylphenyl)phenyl]-6-[6-(hydroxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 23652435
6-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxylic acid
CID 68746787
N-(3-cyclopropylphenyl)-6-[6-(methoxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 23652495
N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394756
N-(5-tert-butyl-1,2-oxazol-3-yl)-6-[6-(methylamino)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 59813417
N-(3-methoxyphenyl)-6-[6-(methylamino)pyrimidin-4-yl]oxynaphthalene-1-carboxamide
CID 59813351
6-(6-aminopyrimidin-4-yl)oxy-N-[2-methyl-4-piperazin-1-yl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 90894187
N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-6-pyrimidin-4-yloxynaphthalene-1-carboxamide
CID 91298326
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 23652645
N-(4-chlorophenyl)-6-pyrimidin-4-yloxynaphthalene-1-carboxamide
CID 24824044

Frequently Asked Questions

What is the IUPAC name of CID 178083953?
The IUPAC name of CID 178083953 (CID 178083953) is not available.
What is the SMILES notation for CID 178083953?
The canonical SMILES for CID 178083953 is [B]c1ccc(CC(F)(F)F)cc1NC(=O)c1cccc2cc(Oc3cc(CO)ncn3)ccc12.
What is the InChIKey of CID 178083953?
The InChIKey is JSXQOBVPICERDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BF3N3O3/c25-20-7-4-14(11-24(26,27)28)8-21(20)31-23(33)19-3-1-2-15-9-17(5-6-18(15)19)34-22-10-16(12-32)29-13-30-22/h1-10,13,32H,11-12H2,(H,31,33).
What are the key properties of CID 178083953?
CID 178083953 has a molecular weight of 463.22 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178083953 is sourced from PubChem (CID 178083953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).