3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide

C25H25ClFN3O2 — CID 162357585

IUPAC3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
SMILESCc1ccc(C(F)CNC(=O)c2c(Oc3cccc(Cl)c3)nnc3c2CCCC3)c(C)c1
InChIInChI=1S/C25H25ClFN3O2/c1-15-10-11-19(16(2)12-15)21(27)14-28-24(31)23-20-8-3-4-9-22(20)29-30-25(23)32-18-7-5-6-17(26)13-18/h5-7,10-13,21H,3-4,8-9,14H2,1-2H3,(H,28,31)
InChIKeyODZVIXMQGKTUMJ-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.86
Rot. Bonds6

About 3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide

3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide (PubChem CID 162357585) has the molecular formula C25H25ClFN3O2 and a molecular weight of 453.95 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
PubChem CID162357585
Molecular FormulaC25H25ClFN3O2
Molecular Weight453.95 g/mol
Exact Mass453.16
IUPAC Name3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
SMILESCc1ccc(C(F)CNC(=O)c2c(Oc3cccc(Cl)c3)nnc3c2CCCC3)c(C)c1
InChIInChI=1S/C25H25ClFN3O2/c1-15-10-11-19(16(2)12-15)21(27)14-28-24(31)23-20-8-3-4-9-22(20)29-30-25(23)32-18-7-5-6-17(26)13-18/h5-7,10-13,21H,3-4,8-9,14H2,1-2H3,(H,28,31)
InChIKeyODZVIXMQGKTUMJ-UHFFFAOYSA-N
XLogP5.86
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
The IUPAC name of 3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide (CID 162357585) is 3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide.
What is the SMILES notation for 3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
The canonical SMILES for 3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide is Cc1ccc(C(F)CNC(=O)c2c(Oc3cccc(Cl)c3)nnc3c2CCCC3)c(C)c1.
What is the InChIKey of 3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
The InChIKey is ODZVIXMQGKTUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O2/c1-15-10-11-19(16(2)12-15)21(27)14-28-24(31)23-20-8-3-4-9-22(20)29-30-25(23)32-18-7-5-6-17(26)13-18/h5-7,10-13,21H,3-4,8-9,14H2,1-2H3,(H,28,31).
What are the key properties of 3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide has a molecular weight of 453.95 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-N-[2-(2,4-dimethylphenyl)-2-fluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide is sourced from PubChem (CID 162357585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).