3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide

C25H21ClFN3O2 — CID 162357523

IUPAC3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide
SMILESCc1ccc([C@@H](F)CNC(=O)c2c(Oc3cccc(Cl)c3)nnc3ccccc23)cc1C
InChIInChI=1S/C25H21ClFN3O2/c1-15-10-11-17(12-16(15)2)21(27)14-28-24(31)23-20-8-3-4-9-22(20)29-30-25(23)32-19-7-5-6-18(26)13-19/h3-13,21H,14H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyWNJHRRZJKIWGTM-NRFANRHFSA-N
MW449.91 g/mol
LogP6.13
Rot. Bonds6

About 3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide

3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide (PubChem CID 162357523) has the molecular formula C25H21ClFN3O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide
PubChem CID162357523
Molecular FormulaC25H21ClFN3O2
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC Name3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide
SMILESCc1ccc([C@@H](F)CNC(=O)c2c(Oc3cccc(Cl)c3)nnc3ccccc23)cc1C
InChIInChI=1S/C25H21ClFN3O2/c1-15-10-11-17(12-16(15)2)21(27)14-28-24(31)23-20-8-3-4-9-22(20)29-30-25(23)32-19-7-5-6-18(26)13-19/h3-13,21H,14H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyWNJHRRZJKIWGTM-NRFANRHFSA-N
XLogP6.13
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide?
The IUPAC name of 3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide (CID 162357523) is 3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide.
What is the SMILES notation for 3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide?
The canonical SMILES for 3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide is Cc1ccc([C@@H](F)CNC(=O)c2c(Oc3cccc(Cl)c3)nnc3ccccc23)cc1C.
What is the InChIKey of 3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide?
The InChIKey is WNJHRRZJKIWGTM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c1-15-10-11-17(12-16(15)2)21(27)14-28-24(31)23-20-8-3-4-9-22(20)29-30-25(23)32-19-7-5-6-18(26)13-19/h3-13,21H,14H2,1-2H3,(H,28,31)/t21-/m0/s1.
What are the key properties of 3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide?
3-(3-chlorophenoxy)-N-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide has a molecular weight of 449.91 g/mol, XLogP of 6.13, 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-[(2R)-2-(3,4-dimethylphenyl)-2-fluoroethyl]cinnoline-4-carboxamide is sourced from PubChem (CID 162357523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).