N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide

C25H26ClFN2O3 — CID 87304150

IUPACN-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide
SMILESCOc1cc(OC)cc(C(C)(C)C(=O)N(C)c2cnc(Cl)cc2-c2ccc(F)cc2C)c1
InChIInChI=1S/C25H26ClFN2O3/c1-15-9-17(27)7-8-20(15)21-13-23(26)28-14-22(21)29(4)24(30)25(2,3)16-10-18(31-5)12-19(11-16)32-6/h7-14H,1-6H3
InChIKeyWFBFGRAKDLNYPO-UHFFFAOYSA-N
MW456.95 g/mol
LogP5.81
Rot. Bonds6

About N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide

N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide (PubChem CID 87304150) has the molecular formula C25H26ClFN2O3 and a molecular weight of 456.95 g/mol. Its IUPAC name is N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide
PubChem CID87304150
Molecular FormulaC25H26ClFN2O3
Molecular Weight456.95 g/mol
Exact Mass456.16
IUPAC NameN-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide
SMILESCOc1cc(OC)cc(C(C)(C)C(=O)N(C)c2cnc(Cl)cc2-c2ccc(F)cc2C)c1
InChIInChI=1S/C25H26ClFN2O3/c1-15-9-17(27)7-8-20(15)21-13-23(26)28-14-22(21)29(4)24(30)25(2,3)16-10-18(31-5)12-19(11-16)32-6/h7-14H,1-6H3
InChIKeyWFBFGRAKDLNYPO-UHFFFAOYSA-N
XLogP5.81
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide?
The IUPAC name of N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide (CID 87304150) is N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide.
What is the SMILES notation for N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide?
The canonical SMILES for N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide is COc1cc(OC)cc(C(C)(C)C(=O)N(C)c2cnc(Cl)cc2-c2ccc(F)cc2C)c1.
What is the InChIKey of N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide?
The InChIKey is WFBFGRAKDLNYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O3/c1-15-9-17(27)7-8-20(15)21-13-23(26)28-14-22(21)29(4)24(30)25(2,3)16-10-18(31-5)12-19(11-16)32-6/h7-14H,1-6H3.
What are the key properties of N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide?
N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide has a molecular weight of 456.95 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-(3,5-dimethoxyphenyl)-N,2-dimethylpropanamide is sourced from PubChem (CID 87304150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).